HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-structure_string&page=43",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-structure_string&page=41",
"results": [
{
"id": "mp-1215373",
"created_at": "2022-09-04T14:43:51.052915Z",
"structure_string": "Zr4 H32 C8 S4 O8 F16\n1.0\n4.027371 -6.838014 0.000000\n4.027371 6.838014 0.000000\n0.000000 0.000000 15.744451\nZr H C S O F\n4 32 8 4 8 16\ndirect\n0.526357 0.468037 0.886247 Zr\n0.468037 0.526357 0.113753 Zr\n0.968037 0.026357 0.386247 Zr\n0.026357 0.968037 0.613753 Zr\n0.808410 0.208047 0.065852 H\n0.208047 0.808410 0.934148 H\n0.708047 0.308410 0.565852 H\n0.308410 0.708047 0.434148 H\n0.769823 0.012453 0.995521 H\n0.012453 0.769823 0.004479 H\n0.512453 0.269823 0.495521 H\n0.269823 0.512453 0.504479 H\n0.201235 0.011827 0.979320 H\n0.011827 0.201235 0.020680 H\n0.511827 0.701235 0.479320 H\n0.701235 0.511827 0.520680 H\n0.805015 0.214849 0.780231 H\n0.214849 0.805015 0.219769 H\n0.714849 0.305015 0.280231 H\n0.305015 0.714849 0.719769 H\n0.768434 0.017546 0.848772 H\n0.017546 0.768434 0.151228 H\n0.517546 0.268434 0.348772 H\n0.268434 0.517546 0.651228 H\n0.206475 0.009401 0.176774 H\n0.009401 0.206475 0.823226 H\n0.509401 0.706475 0.676774 H\n0.706475 0.509401 0.323226 H\n0.458865 0.337062 0.711732 H\n0.337062 0.458865 0.288268 H\n0.837062 0.958865 0.211732 H\n0.958865 0.837062 0.788268 H\n0.538975 0.662232 0.287492 H\n0.662232 0.538975 0.712508 H\n0.162232 0.038975 0.787492 H\n0.038975 0.162232 0.212508 H\n0.859456 0.171098 0.835200 C\n0.171098 0.859456 0.164800 C\n0.671098 0.359456 0.335200 C\n0.359456 0.671098 0.664800 C\n0.861094 0.165602 0.009902 C\n0.165602 0.861094 0.990098 C\n0.665602 0.361094 0.509902 C\n0.361094 0.665602 0.490098 C\n0.861212 0.313856 0.923801 S\n0.313856 0.861212 0.076199 S\n0.813856 0.361212 0.423801 S\n0.361212 0.813856 0.576199 S\n0.655316 0.290487 0.924245 O\n0.290487 0.655316 0.075755 O\n0.790487 0.155316 0.424245 O\n0.155316 0.790487 0.575755 O\n0.566831 0.430735 0.747922 O\n0.430735 0.566831 0.252078 O\n0.930735 0.066831 0.247922 O\n0.066831 0.930735 0.752078 O\n0.645287 0.645287 0.000000 F\n0.145287 0.145287 0.500000 F\n0.349145 0.349145 0.000000 F\n0.849145 0.849145 0.500000 F\n0.296147 0.211729 0.848226 F\n0.211729 0.296147 0.151774 F\n0.711729 0.796147 0.348226 F\n0.796147 0.711729 0.651774 F\n0.687473 0.791167 0.148981 F\n0.791167 0.687473 0.851019 F\n0.291167 0.187473 0.648981 F\n0.187473 0.291167 0.351019 F\n0.389707 0.614815 0.861275 F\n0.614815 0.389707 0.138725 F\n0.114815 0.889707 0.361275 F\n0.889707 0.114815 0.638725 F\n",
"nsites": 72,
"nelements": 6,
"elements": [
"Zr",
"H",
"C",
"S",
"O",
"F"
],
"chemical_system": "C-F-H-O-S-Zr",
"density": 2.0172522283813485,
"density_atomic": 0.08302776644609049,
"volume": 867.1797771020282,
"volume_molar": 7.25316483601922,
"formula_full": "Zr4 H32 C8 S4 O8 F16",
"formula_reduced": "ZrH8C2S(OF2)2",
"formula_anonymous": "ABC2D2E4F8",
"energy": -413.88788072,
"energy_per_atom": -5.748442787777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -400.99988072,
"band_gap": 4.5471,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.769000Z",
"spacegroup": 41
},
{
"id": "mp-642803",
"created_at": "2022-09-04T14:46:40.592062Z",
"structure_string": "Zr4 H2 Br4\n1.0\n1.766747 10.224067 0.000000\n-1.766747 10.224067 0.000000\n0.000000 1.039708 5.885030\nZr H Br\n4 2 4\ndirect\n0.186789 0.186789 0.048960 Zr\n0.813211 0.813211 0.951040 Zr\n0.315605 0.315605 0.450317 Zr\n0.684395 0.684395 0.549683 Zr\n0.218107 0.218107 0.382240 H\n0.781893 0.781893 0.617760 H\n0.092805 0.092805 0.773051 Br\n0.907195 0.907195 0.226949 Br\n0.409379 0.409379 0.725815 Br\n0.590621 0.590621 0.274185 Br\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zr",
"H",
"Br"
],
"chemical_system": "Br-H-Zr",
"density": 5.3620461809338185,
"density_atomic": 0.047035230199774215,
"volume": 212.60659206995874,
"volume_molar": 12.803468239491913,
"formula_full": "Zr4 H2 Br4",
"formula_reduced": "Zr2HBr2",
"formula_anonymous": "AB2C2",
"energy": -59.24942856,
"energy_per_atom": -5.9249428559999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.75542856,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.332000Z",
"spacegroup": 12
},
{
"id": "mp-722270",
"created_at": "2022-09-04T14:42:40.929624Z",
"structure_string": "Zr4 H28 C4 N16 F20\n1.0\n6.757646 0.000000 0.000000\n0.000000 7.005436 0.000000\n0.000000 0.000000 16.432932\nZr H C N F\n4 28 4 16 20\ndirect\n0.561142 0.250000 0.292045 Zr\n0.061142 0.250000 0.207955 Zr\n0.438858 0.750000 0.707955 Zr\n0.938858 0.750000 0.792045 Zr\n0.571079 0.250000 0.823122 H\n0.071079 0.250000 0.676878 H\n0.428921 0.750000 0.176878 H\n0.928921 0.750000 0.323122 H\n0.743676 0.366348 0.651175 H\n0.243676 0.133652 0.848825 H\n0.256324 0.866348 0.348825 H\n0.756324 0.633652 0.151175 H\n0.256324 0.633652 0.348825 H\n0.756324 0.866348 0.151175 H\n0.743676 0.133652 0.651175 H\n0.243676 0.366348 0.848825 H\n0.869570 0.250000 0.886326 H\n0.369570 0.250000 0.613674 H\n0.130430 0.750000 0.113674 H\n0.630430 0.750000 0.386326 H\n0.892033 0.250000 0.992466 H\n0.392033 0.250000 0.507534 H\n0.107967 0.750000 0.007534 H\n0.607967 0.750000 0.492466 H\n0.589693 0.250000 0.071637 H\n0.089693 0.250000 0.428363 H\n0.410307 0.750000 0.928363 H\n0.910307 0.750000 0.571637 H\n0.362348 0.250000 0.019293 H\n0.862348 0.250000 0.480707 H\n0.637652 0.750000 0.980707 H\n0.137652 0.750000 0.519293 H\n0.606590 0.250000 0.947113 C\n0.106590 0.250000 0.552887 C\n0.393410 0.750000 0.052887 C\n0.893410 0.750000 0.447113 C\n0.500891 0.250000 0.877977 N\n0.000891 0.250000 0.622023 N\n0.499109 0.750000 0.122023 N\n0.999109 0.750000 0.377977 N\n0.793784 0.250000 0.619651 N\n0.293784 0.250000 0.880349 N\n0.206216 0.750000 0.380349 N\n0.706216 0.750000 0.119651 N\n0.804097 0.250000 0.941986 N\n0.304097 0.250000 0.558014 N\n0.195903 0.750000 0.058014 N\n0.695903 0.750000 0.441986 N\n0.513408 0.250000 0.018623 N\n0.013408 0.250000 0.481377 N\n0.486592 0.750000 0.981377 N\n0.986592 0.750000 0.518623 N\n0.870288 0.250000 0.316736 F\n0.370288 0.250000 0.183264 F\n0.129712 0.750000 0.683264 F\n0.629712 0.750000 0.816736 F\n0.747242 0.250000 0.179605 F\n0.247242 0.250000 0.320395 F\n0.252758 0.750000 0.820395 F\n0.752758 0.750000 0.679605 F\n0.561122 0.250000 0.414150 F\n0.061122 0.250000 0.085850 F\n0.438878 0.750000 0.585850 F\n0.938878 0.750000 0.914150 F\n0.553734 0.536747 0.282644 F\n0.053734 0.963253 0.217356 F\n0.446266 0.036747 0.717356 F\n0.946266 0.463253 0.782644 F\n0.446266 0.463253 0.717356 F\n0.946266 0.036747 0.782644 F\n0.553734 0.963253 0.282644 F\n0.053734 0.536747 0.217356 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Zr",
"H",
"C",
"N",
"F"
],
"chemical_system": "C-F-H-N-Zr",
"density": 2.231094424339462,
"density_atomic": 0.09255221799994236,
"volume": 777.9392169731128,
"volume_molar": 6.506749260189259,
"formula_full": "Zr4 H28 C4 N16 F20",
"formula_reduced": "ZrH7CN4F5",
"formula_anonymous": "ABC4D5E7",
"energy": -450.00737214,
"energy_per_atom": -6.250102390833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.99137214,
"band_gap": 4.319,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010453,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:08.269000Z",
"spacegroup": 62
},
{
"id": "mp-1201375",
"created_at": "2022-09-04T14:40:53.615726Z",
"structure_string": "Zr4 H24 O12 F16\n1.0\n-6.769483 0.000000 1.219091\n-0.010707 0.000000 -7.749222\n0.000000 -10.763821 0.000000\nZr H O F\n4 24 12 16\ndirect\n0.743241 0.460929 0.545369 Zr\n0.256759 0.039071 0.045369 Zr\n0.256759 0.539071 0.454631 Zr\n0.743241 0.960929 0.954631 Zr\n0.597397 0.382406 0.122858 H\n0.402603 0.117594 0.622858 H\n0.402603 0.617594 0.877142 H\n0.597397 0.882406 0.377142 H\n0.813618 0.382556 0.082486 H\n0.186382 0.117444 0.582486 H\n0.186382 0.617444 0.917514 H\n0.813618 0.882556 0.417514 H\n0.763282 0.342219 0.293419 H\n0.236718 0.157781 0.793419 H\n0.236718 0.657781 0.706581 H\n0.763282 0.842219 0.206581 H\n0.753555 0.162432 0.374852 H\n0.246445 0.337568 0.874852 H\n0.246445 0.837568 0.625148 H\n0.753555 0.662432 0.125148 H\n0.735579 0.569592 0.800057 H\n0.264421 0.930408 0.300057 H\n0.264421 0.430408 0.199943 H\n0.735579 0.069592 0.699943 H\n0.763470 0.368069 0.804356 H\n0.236530 0.131931 0.304356 H\n0.236530 0.631931 0.195644 H\n0.763470 0.868069 0.695644 H\n0.735448 0.437804 0.141709 O\n0.264552 0.062196 0.641709 O\n0.264552 0.562196 0.858291 O\n0.735448 0.937804 0.358291 O\n0.756105 0.291990 0.378567 O\n0.243895 0.208010 0.878567 O\n0.243895 0.708010 0.621433 O\n0.756105 0.791990 0.121433 O\n0.776739 0.474023 0.750190 O\n0.223261 0.025977 0.250190 O\n0.223261 0.525977 0.249810 O\n0.776739 0.974023 0.749810 O\n0.030100 0.393291 0.578118 F\n0.969900 0.106709 0.078118 F\n0.969900 0.606709 0.421882 F\n0.030100 0.893291 0.921882 F\n0.434152 0.443245 0.598080 F\n0.565848 0.056755 0.098080 F\n0.565848 0.556755 0.401920 F\n0.434152 0.943245 0.901920 F\n0.762989 0.718519 0.595548 F\n0.237011 0.781481 0.095548 F\n0.237011 0.281481 0.404452 F\n0.762989 0.218519 0.904452 F\n0.657280 0.202225 0.605923 F\n0.342720 0.297775 0.105923 F\n0.342720 0.797775 0.394077 F\n0.657280 0.702225 0.894077 F\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Zr",
"H",
"O",
"F"
],
"chemical_system": "F-H-O-Zr",
"density": 2.602139968419943,
"density_atomic": 0.09915164101356334,
"volume": 564.7914590978836,
"volume_molar": 6.073667262023639,
"formula_full": "Zr4 H24 O12 F16",
"formula_reduced": "ZrH6O3F4",
"formula_anonymous": "AB3C4D6",
"energy": -331.90314191000004,
"energy_per_atom": -5.926841819821429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.26714191,
"band_gap": 5.2923,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0059607,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.015000Z",
"spacegroup": 14
},
{
"id": "mp-707811",
"created_at": "2022-09-04T14:41:07.690961Z",
"structure_string": "Zr4 H24 N4 O4 F20\n1.0\n7.608249 0.000000 0.000000\n0.000000 6.871552 0.000000\n0.000000 4.589124 10.500277\nZr H N O F\n4 24 4 4 20\ndirect\n0.558138 0.721354 0.543725 Zr\n0.941862 0.721354 0.043725 Zr\n0.441862 0.278646 0.456275 Zr\n0.058138 0.278646 0.956275 Zr\n0.453594 0.463248 0.807106 H\n0.046406 0.463248 0.307106 H\n0.546406 0.536752 0.192894 H\n0.953594 0.536752 0.692894 H\n0.657826 0.502484 0.807644 H\n0.842174 0.502484 0.307644 H\n0.342174 0.497516 0.192356 H\n0.157826 0.497516 0.692356 H\n0.065875 0.833781 0.295174 H\n0.434125 0.833781 0.795174 H\n0.934125 0.166219 0.704826 H\n0.565875 0.166219 0.204826 H\n0.935997 0.884046 0.394041 H\n0.564003 0.884046 0.894041 H\n0.064003 0.115954 0.605959 H\n0.435997 0.115954 0.105959 H\n0.151977 0.823224 0.434442 H\n0.348023 0.823224 0.934442 H\n0.848023 0.176776 0.565558 H\n0.651977 0.176776 0.065558 H\n0.101848 0.057057 0.318447 H\n0.398152 0.057057 0.818447 H\n0.898152 0.942943 0.681553 H\n0.601848 0.942943 0.181553 H\n0.064778 0.900395 0.361352 N\n0.435222 0.900395 0.861352 N\n0.935222 0.099605 0.638648 N\n0.564778 0.099605 0.138648 N\n0.546898 0.571346 0.765327 O\n0.953102 0.571346 0.265327 O\n0.453102 0.428654 0.234673 O\n0.046898 0.428654 0.734673 O\n0.571102 0.988662 0.596695 F\n0.928898 0.988662 0.096695 F\n0.428898 0.011338 0.403305 F\n0.071102 0.011338 0.903305 F\n0.297382 0.691915 0.600677 F\n0.202618 0.691915 0.100677 F\n0.702618 0.308085 0.399323 F\n0.797382 0.308085 0.899323 F\n0.816897 0.713416 0.611256 F\n0.683103 0.713416 0.111256 F\n0.183103 0.286584 0.388744 F\n0.316897 0.286584 0.888744 F\n0.708239 0.807913 0.383667 F\n0.791761 0.807913 0.883667 F\n0.291761 0.192087 0.616333 F\n0.208239 0.192087 0.116333 F\n0.598243 0.396352 0.587729 F\n0.901757 0.396352 0.087729 F\n0.401757 0.603648 0.412271 F\n0.098243 0.603648 0.912271 F\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Zr",
"H",
"N",
"O",
"F"
],
"chemical_system": "F-H-N-O-Zr",
"density": 2.689361297007785,
"density_atomic": 0.10201116703859395,
"volume": 548.9595073332853,
"volume_molar": 5.9034132583951715,
"formula_full": "Zr4 H24 N4 O4 F20",
"formula_reduced": "ZrH6NOF5",
"formula_anonymous": "ABCD5E6",
"energy": -328.97730271,
"energy_per_atom": -5.8745946912500004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -315.54530271,
"band_gap": 5.4664,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001149,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.513000Z",
"spacegroup": 14
},
{
"id": "mp-559369",
"created_at": "2022-09-04T14:43:04.688960Z",
"structure_string": "Zr4 H24 N20 O70\n1.0\n5.272952 -9.133020 0.000000\n5.272952 9.133020 0.000000\n0.000000 0.000000 15.005158\nZr H N O\n4 24 20 70\ndirect\n0.333333 0.666667 0.037108 Zr\n0.333333 0.666667 0.537108 Zr\n0.666667 0.333333 0.462892 Zr\n0.666667 0.333333 0.962892 Zr\n0.456885 0.566881 0.675951 H\n0.816565 0.560022 0.333325 H\n0.890004 0.433119 0.824049 H\n0.183435 0.439978 0.666675 H\n0.439978 0.256543 0.333325 H\n0.256543 0.816565 0.666675 H\n0.743457 0.183435 0.333325 H\n0.560022 0.816565 0.166675 H\n0.456885 0.890004 0.175951 H\n0.543115 0.109996 0.824049 H\n0.256543 0.439978 0.166675 H\n0.566881 0.456885 0.824049 H\n0.439978 0.183435 0.833325 H\n0.433119 0.543115 0.175951 H\n0.183435 0.743457 0.166675 H\n0.566881 0.109996 0.324049 H\n0.560022 0.743457 0.666675 H\n0.433119 0.890004 0.675951 H\n0.109996 0.543115 0.675951 H\n0.543115 0.433119 0.324049 H\n0.890004 0.456885 0.324049 H\n0.816565 0.256543 0.833325 H\n0.109996 0.566881 0.175951 H\n0.743457 0.560022 0.833325 H\n0.689508 0.689508 0.250000 N\n0.000000 0.310492 0.250000 N\n0.229776 0.402417 0.453472 N\n0.770224 0.172642 0.046528 N\n0.172642 0.402417 0.953472 N\n0.402417 0.172642 0.546528 N\n0.310492 0.000000 0.250000 N\n0.172642 0.770224 0.453472 N\n0.597583 0.770224 0.953472 N\n0.770224 0.597583 0.546528 N\n0.000000 0.000000 0.750000 N\n0.402417 0.229776 0.046528 N\n0.229776 0.827358 0.953472 N\n0.000000 0.689508 0.750000 N\n0.310492 0.310492 0.750000 N\n0.827358 0.229776 0.546528 N\n0.597583 0.827358 0.453472 N\n0.689508 0.000000 0.750000 N\n0.000000 0.000000 0.250000 N\n0.827358 0.597583 0.046528 N\n0.104813 0.802501 0.715639 O\n0.800874 0.498578 0.572436 O\n0.873391 0.557420 0.977751 O\n0.715351 0.816192 0.916988 O\n0.802501 0.697688 0.284361 O\n0.652739 0.168569 0.363886 O\n0.100841 0.816192 0.416988 O\n0.484170 0.652739 0.636114 O\n0.431792 0.000000 0.250000 O\n0.557420 0.684030 0.022249 O\n0.302296 0.800874 0.427564 O\n0.831431 0.347261 0.863886 O\n0.431792 0.431792 0.750000 O\n0.515830 0.168569 0.863886 O\n0.895187 0.697688 0.784361 O\n0.895187 0.197499 0.284361 O\n0.302312 0.104813 0.284361 O\n0.831431 0.484170 0.363886 O\n0.199126 0.697704 0.927564 O\n0.800874 0.302296 0.072436 O\n0.802501 0.104813 0.784361 O\n0.126609 0.442580 0.022249 O\n0.899159 0.183808 0.583012 O\n0.515830 0.347261 0.363886 O\n0.000000 0.000000 0.174128 O\n0.697704 0.199126 0.572436 O\n0.557420 0.873391 0.522249 O\n0.697704 0.498578 0.072436 O\n0.899159 0.715351 0.083012 O\n0.104813 0.302312 0.215639 O\n0.126609 0.684030 0.522249 O\n0.347261 0.515830 0.136114 O\n0.697688 0.895187 0.715639 O\n0.183808 0.899159 0.916988 O\n0.501422 0.199126 0.072436 O\n0.302296 0.501422 0.927564 O\n0.168569 0.652739 0.136114 O\n0.315970 0.442580 0.522249 O\n0.684030 0.557420 0.477751 O\n0.347261 0.831431 0.636114 O\n0.816192 0.100841 0.083012 O\n0.501422 0.302296 0.572436 O\n0.284649 0.100841 0.583012 O\n0.442580 0.126609 0.477751 O\n0.484170 0.831431 0.136114 O\n0.000000 0.000000 0.674128 O\n0.498578 0.697704 0.427564 O\n0.168569 0.515830 0.636114 O\n0.498578 0.800874 0.927564 O\n0.000000 0.568208 0.750000 O\n0.442580 0.315970 0.977751 O\n0.697688 0.802501 0.215639 O\n0.873391 0.315970 0.477751 O\n0.568208 0.000000 0.750000 O\n0.816192 0.715351 0.583012 O\n0.100841 0.284649 0.916988 O\n0.000000 0.000000 0.825872 O\n0.652739 0.484170 0.863886 O\n0.199126 0.501422 0.427564 O\n0.000000 0.431792 0.250000 O\n0.568208 0.568208 0.250000 O\n0.183808 0.284649 0.416988 O\n0.000000 0.000000 0.325872 O\n0.715351 0.899159 0.416988 O\n0.197499 0.895187 0.215639 O\n0.284649 0.183808 0.083012 O\n0.302312 0.197499 0.784361 O\n0.197499 0.302312 0.715639 O\n0.315970 0.873391 0.022249 O\n0.684030 0.126609 0.977751 O\n",
"nsites": 118,
"nelements": 4,
"elements": [
"Zr",
"H",
"N",
"O"
],
"chemical_system": "H-N-O-Zr",
"density": 2.0557201257680466,
"density_atomic": 0.08164756031106017,
"volume": 1445.23607993239,
"volume_molar": 7.375775512528359,
"formula_full": "Zr4 H24 N20 O70",
"formula_reduced": "Zr2H12(N2O7)5",
"formula_anonymous": "A2B10C12D35",
"energy": -773.7962492400001,
"energy_per_atom": -6.557595332542373,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -725.70624924,
"band_gap": 3.348,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1037629,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:57.474000Z",
"spacegroup": 165
},
{
"id": "mp-24508",
"created_at": "2022-09-04T14:45:16.107064Z",
"structure_string": "Zr4 H12 N4 F16\n1.0\n6.146749 0.000000 0.000000\n-2.358565 7.844599 0.000000\n-2.104497 -3.284921 7.776273\nZr H N F\n4 12 4 16\ndirect\n0.756919 0.712447 0.160265 Zr\n0.243081 0.287553 0.839735 Zr\n0.776564 0.207922 0.129052 Zr\n0.223436 0.792078 0.870948 Zr\n0.281036 0.856568 0.299001 H\n0.718964 0.143432 0.700999 H\n0.188896 0.786276 0.441060 H\n0.811104 0.213724 0.558940 H\n0.269279 0.264440 0.320270 H\n0.730721 0.735560 0.679730 H\n0.195754 0.417763 0.445318 H\n0.798189 0.009811 0.558984 H\n0.282156 0.451921 0.286601 H\n0.717844 0.548079 0.713399 H\n0.201811 0.990189 0.441016 H\n0.804246 0.582237 0.554682 H\n0.183531 0.354597 0.321499 N\n0.160728 0.856098 0.362472 N\n0.839272 0.143902 0.637528 N\n0.816469 0.645403 0.678501 N\n0.396175 0.066770 0.088911 F\n0.742527 0.316758 0.356523 F\n0.285245 0.234686 0.612099 F\n0.714755 0.765314 0.387901 F\n0.429655 0.765888 0.096556 F\n0.257473 0.683242 0.643477 F\n0.444233 0.459077 0.111503 F\n0.603825 0.933230 0.911089 F\n0.892710 0.503096 0.167937 F\n0.107290 0.496904 0.832063 F\n0.009054 0.217431 0.980349 F\n0.990946 0.782569 0.019651 F\n0.857031 0.010100 0.223179 F\n0.142969 0.989900 0.776821 F\n0.555767 0.540923 0.888497 F\n0.570345 0.234112 0.903444 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Zr",
"H",
"N",
"F"
],
"chemical_system": "F-H-N-Zr",
"density": 3.2638069117062365,
"density_atomic": 0.09600962522369404,
"volume": 374.96240523929913,
"volume_molar": 6.272434400164503,
"formula_full": "Zr4 H12 N4 F16",
"formula_reduced": "ZrH3NF4",
"formula_anonymous": "ABC3D4",
"energy": -227.66208585,
"energy_per_atom": -6.323946829166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.82608585,
"band_gap": 4.6904,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.4e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.378000Z",
"spacegroup": 2
},
{
"id": "mp-738680",
"created_at": "2022-09-04T14:41:08.608865Z",
"structure_string": "Zr4 H108 C32 N8 Cl20 O8\n1.0\n7.316827 0.000000 0.000000\n0.000000 14.713841 0.000000\n0.000000 0.000000 19.749574\nZr H C N Cl O\n4 108 32 8 20 8\ndirect\n0.724354 0.025763 0.351782 Zr\n0.775646 0.974237 0.851782 Zr\n0.224354 0.474237 0.648218 Zr\n0.275646 0.525763 0.148218 Zr\n0.942569 0.969803 0.468975 H\n0.557431 0.030197 0.968975 H\n0.442569 0.530197 0.531025 H\n0.057431 0.469803 0.031025 H\n0.791402 0.134930 0.101822 H\n0.708598 0.865070 0.601822 H\n0.291402 0.365070 0.898178 H\n0.208598 0.634930 0.398178 H\n0.442439 0.434687 0.404618 H\n0.057561 0.565313 0.904618 H\n0.942439 0.065313 0.595382 H\n0.557561 0.934687 0.095382 H\n0.066807 0.070890 0.138680 H\n0.433193 0.929110 0.638680 H\n0.566807 0.429110 0.861320 H\n0.933193 0.570890 0.361320 H\n0.192962 0.167342 0.107693 H\n0.307038 0.832658 0.607693 H\n0.692962 0.332658 0.892307 H\n0.807038 0.667342 0.392307 H\n0.078062 0.092525 0.049585 H\n0.421938 0.907475 0.549585 H\n0.578062 0.407475 0.950415 H\n0.921938 0.592525 0.450415 H\n0.947172 0.186120 0.211372 H\n0.552828 0.813880 0.711372 H\n0.447172 0.313880 0.788628 H\n0.052828 0.686120 0.288628 H\n0.751628 0.247670 0.180626 H\n0.748372 0.752330 0.680626 H\n0.251628 0.252330 0.819374 H\n0.248372 0.747670 0.319374 H\n0.979029 0.291661 0.167253 H\n0.520971 0.708339 0.667253 H\n0.479029 0.208339 0.832747 H\n0.020971 0.791661 0.332747 H\n0.754428 0.280618 0.052427 H\n0.745572 0.719382 0.552427 H\n0.254428 0.219382 0.947573 H\n0.245572 0.780618 0.447573 H\n0.882775 0.204116 0.999188 H\n0.617225 0.795884 0.499188 H\n0.382775 0.295884 0.000812 H\n0.117225 0.704116 0.500812 H\n0.998099 0.291468 0.046595 H\n0.501901 0.708532 0.546595 H\n0.498099 0.208532 0.953405 H\n0.001901 0.791468 0.453405 H\n0.188723 0.944773 0.361583 H\n0.311277 0.055227 0.861583 H\n0.688723 0.555227 0.638417 H\n0.811277 0.444773 0.138417 H\n0.232970 0.960172 0.450253 H\n0.267030 0.039828 0.950253 H\n0.732970 0.539828 0.549747 H\n0.767030 0.460172 0.049747 H\n0.197719 0.056578 0.396726 H\n0.302281 0.943422 0.896726 H\n0.697719 0.443422 0.603274 H\n0.802281 0.556578 0.103274 H\n0.252199 0.076410 0.272369 H\n0.247801 0.923590 0.772369 H\n0.752199 0.423590 0.727631 H\n0.747801 0.576410 0.227631 H\n0.413252 0.096397 0.204942 H\n0.086748 0.903603 0.704942 H\n0.913252 0.403603 0.795058 H\n0.586748 0.596397 0.295058 H\n0.372821 0.182029 0.267453 H\n0.127179 0.817971 0.767453 H\n0.872821 0.317971 0.732547 H\n0.627179 0.682029 0.232547 H\n0.224237 0.339975 0.344476 H\n0.275763 0.660025 0.844476 H\n0.724237 0.160025 0.655524 H\n0.775763 0.839975 0.155524 H\n0.226864 0.319226 0.434028 H\n0.273136 0.680774 0.934028 H\n0.726864 0.180774 0.565972 H\n0.773136 0.819226 0.065972 H\n0.339749 0.241609 0.377618 H\n0.160251 0.758391 0.877618 H\n0.839749 0.258391 0.622382 H\n0.660251 0.741609 0.122382 H\n0.692832 0.418552 0.334222 H\n0.807168 0.581448 0.834222 H\n0.192832 0.081448 0.665778 H\n0.307168 0.918552 0.165778 H\n0.489583 0.390075 0.287782 H\n0.010417 0.609925 0.787782 H\n0.989583 0.109925 0.712218 H\n0.510417 0.890075 0.212218 H\n0.639249 0.301375 0.318812 H\n0.860751 0.698625 0.818812 H\n0.139249 0.198625 0.681188 H\n0.360751 0.801375 0.181188 H\n0.722144 0.367670 0.450291 H\n0.777856 0.632330 0.950291 H\n0.222144 0.132330 0.549709 H\n0.277856 0.867670 0.049709 H\n0.609139 0.259207 0.445562 H\n0.890861 0.740793 0.945562 H\n0.109139 0.240793 0.554438 H\n0.390861 0.759207 0.054438 H\n0.516938 0.347824 0.498403 H\n0.983062 0.652176 0.998403 H\n0.016938 0.152176 0.501597 H\n0.483062 0.847824 0.001597 H\n0.073053 0.123905 0.099772 C\n0.426947 0.876095 0.599772 C\n0.573053 0.376095 0.900228 C\n0.926947 0.623905 0.400228 C\n0.894849 0.230028 0.170933 C\n0.605151 0.769972 0.670933 C\n0.394849 0.269972 0.829067 C\n0.105151 0.730028 0.329067 C\n0.883479 0.243599 0.046381 C\n0.616521 0.756401 0.546381 C\n0.383479 0.256401 0.953619 C\n0.116521 0.743599 0.453619 C\n0.157712 0.985880 0.406359 C\n0.342288 0.014120 0.906359 C\n0.657712 0.514120 0.593641 C\n0.842288 0.485880 0.093641 C\n0.383730 0.108094 0.258915 C\n0.116270 0.891906 0.758915 C\n0.883730 0.391906 0.741085 C\n0.616270 0.608094 0.241085 C\n0.304227 0.312962 0.386808 C\n0.195773 0.687038 0.886808 C\n0.804227 0.187038 0.613192 C\n0.695773 0.812962 0.113192 C\n0.581782 0.369066 0.328640 C\n0.918218 0.630934 0.828640 C\n0.081782 0.130934 0.671360 C\n0.418218 0.869066 0.171360 C\n0.589615 0.332907 0.451146 C\n0.910385 0.667093 0.951146 C\n0.089615 0.167093 0.548854 C\n0.410385 0.832907 0.048854 C\n0.903953 0.180063 0.104918 N\n0.596047 0.819937 0.604918 N\n0.403953 0.319937 0.895082 N\n0.096047 0.680063 0.395082 N\n0.476666 0.366202 0.393285 N\n0.023334 0.633798 0.893285 N\n0.976666 0.133798 0.606715 N\n0.523334 0.866202 0.106715 N\n0.899968 0.173474 0.351681 Cl\n0.600032 0.826526 0.851681 Cl\n0.399968 0.326526 0.648319 Cl\n0.100032 0.673474 0.148319 Cl\n0.600561 0.866103 0.367058 Cl\n0.899439 0.133897 0.867058 Cl\n0.100561 0.633897 0.632942 Cl\n0.399439 0.366103 0.132942 Cl\n0.911060 0.967616 0.253895 Cl\n0.588940 0.032384 0.753895 Cl\n0.411060 0.532384 0.746105 Cl\n0.088940 0.467616 0.246105 Cl\n0.593575 0.066585 0.465650 Cl\n0.906425 0.933415 0.965650 Cl\n0.093575 0.433415 0.534350 Cl\n0.406425 0.566585 0.034350 Cl\n0.948575 0.932262 0.572347 Cl\n0.551425 0.067738 0.072347 Cl\n0.448575 0.567738 0.427653 Cl\n0.051425 0.432262 0.927653 Cl\n0.525153 0.071377 0.298247 O\n0.974847 0.928623 0.798247 O\n0.025153 0.428623 0.701753 O\n0.474847 0.571377 0.201753 O\n0.963905 0.980552 0.419756 O\n0.536095 0.019448 0.919756 O\n0.463905 0.519448 0.580244 O\n0.036095 0.480552 0.080244 O\n",
"nsites": 180,
"nelements": 6,
"elements": [
"Zr",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Zr",
"density": 1.4113992165959828,
"density_atomic": 0.08465759516662649,
"volume": 2126.2120621985155,
"volume_molar": 7.113526846760742,
"formula_full": "Zr4 H108 C32 N8 Cl20 O8",
"formula_reduced": "ZrH27C8N2Cl5O2",
"formula_anonymous": "AB2C2D5E8F27",
"energy": -948.69481783,
"energy_per_atom": -5.270526765722223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -928.03081783,
"band_gap": 3.926,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003181,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.577000Z",
"spacegroup": 19
},
{
"id": "mp-1101959",
"created_at": "2022-09-04T14:41:18.296759Z",
"structure_string": "Zr4 Ge4 Rh4\n1.0\n4.034749 0.000000 0.000000\n0.000000 6.665703 0.000000\n0.000000 0.000000 7.633963\nZr Ge Rh\n4 4 4\ndirect\n0.250000 0.022191 0.812491 Zr\n0.250000 0.522191 0.687509 Zr\n0.750000 0.977809 0.187509 Zr\n0.750000 0.477809 0.312491 Zr\n0.250000 0.768012 0.379526 Ge\n0.250000 0.268012 0.120474 Ge\n0.750000 0.231988 0.620474 Ge\n0.750000 0.731988 0.879526 Ge\n0.250000 0.146812 0.437842 Rh\n0.250000 0.646812 0.062158 Rh\n0.750000 0.853188 0.562158 Rh\n0.750000 0.353188 0.937842 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Ge",
"Rh"
],
"chemical_system": "Ge-Rh-Zr",
"density": 8.630435896433472,
"density_atomic": 0.05844787332109572,
"volume": 205.31114851819277,
"volume_molar": 10.303438633115187,
"formula_full": "Zr4 Ge4 Rh4",
"formula_reduced": "ZrGeRh",
"formula_anonymous": "ABC",
"energy": -93.32755568,
"energy_per_atom": -7.777296306666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.32755568,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004091,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.856000Z",
"spacegroup": 62
},
{
"id": "mp-1095610",
"created_at": "2022-09-04T14:40:53.961349Z",
"structure_string": "Zr4 Ge4 Pt4\n1.0\n4.015791 0.000000 0.000000\n0.000000 6.730099 0.000000\n0.000000 0.000000 7.755971\nZr Ge Pt\n4 4 4\ndirect\n0.250000 0.027449 0.317283 Zr\n0.250000 0.527449 0.182717 Zr\n0.750000 0.972551 0.682717 Zr\n0.750000 0.472551 0.817283 Zr\n0.250000 0.254845 0.621424 Ge\n0.250000 0.754845 0.878576 Ge\n0.750000 0.745155 0.378576 Ge\n0.750000 0.245155 0.121424 Ge\n0.250000 0.145212 0.936866 Pt\n0.250000 0.645212 0.563134 Pt\n0.750000 0.854788 0.063134 Pt\n0.750000 0.354788 0.436866 Pt\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Ge",
"Pt"
],
"chemical_system": "Ge-Pt-Zr",
"density": 11.373965203201834,
"density_atomic": 0.05724697126884178,
"volume": 209.6180764506458,
"volume_molar": 10.519579685218584,
"formula_full": "Zr4 Ge4 Pt4",
"formula_reduced": "ZrGePt",
"formula_anonymous": "ABC",
"energy": -88.77367315,
"energy_per_atom": -7.3978060958333325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.77367315,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.526000Z",
"spacegroup": 62
},
{
"id": "mp-1103608",
"created_at": "2022-09-04T14:44:15.578963Z",
"structure_string": "Zr4 Ge4 Pd4\n1.0\n3.992909 0.000000 0.000000\n0.000000 6.727879 0.000000\n0.000000 0.000000 7.790085\nZr Ge Pd\n4 4 4\ndirect\n0.250000 0.027580 0.314154 Zr\n0.250000 0.527580 0.185846 Zr\n0.750000 0.972420 0.685846 Zr\n0.750000 0.472420 0.814154 Zr\n0.250000 0.254465 0.619599 Ge\n0.250000 0.754465 0.880401 Ge\n0.750000 0.745535 0.380401 Ge\n0.750000 0.245535 0.119599 Ge\n0.250000 0.144002 0.936089 Pd\n0.250000 0.644002 0.563911 Pd\n0.750000 0.855998 0.063911 Pd\n0.750000 0.355998 0.436089 Pd\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Zr",
"Ge",
"Pd"
],
"chemical_system": "Ge-Pd-Zr",
"density": 8.578663743975158,
"density_atomic": 0.05734181892022495,
"volume": 209.27135249571754,
"volume_molar": 10.502179514706569,
"formula_full": "Zr4 Ge4 Pd4",
"formula_reduced": "ZrGePd",
"formula_anonymous": "ABC",
"energy": -84.23987311,
"energy_per_atom": -7.019989425833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -84.23987311,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001347,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.935000Z",
"spacegroup": 62
},
{
"id": "mp-1207429",
"created_at": "2022-09-04T14:40:39.246775Z",
"structure_string": "Zr4 Ge4 O8\n1.0\n-3.230761 3.230761 5.477349\n3.230761 -3.230761 5.477349\n3.230761 3.230761 -5.477349\nZr Ge O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Zr\n0.375000 0.625000 0.750000 Zr\n0.375000 0.625000 0.250000 Zr\n0.375000 0.125000 0.750000 Zr\n0.375000 0.125000 0.250000 Ge\n0.875000 0.125000 0.750000 Ge\n0.875000 0.125000 0.250000 Ge\n0.875000 0.625000 0.750000 Ge\n0.173777 0.446682 0.272906 O\n0.173777 0.900871 0.727094 O\n0.196682 0.423777 0.772906 O\n0.576223 0.803318 0.227094 O\n0.650871 0.423777 0.227094 O\n0.576223 0.349129 0.772906 O\n0.553318 0.826223 0.727094 O\n0.099129 0.826223 0.272906 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"Ge",
"O"
],
"chemical_system": "Ge-O-Zr",
"density": 5.688804106809229,
"density_atomic": 0.06996485110824589,
"volume": 228.68625812189111,
"volume_molar": 8.60738022679826,
"formula_full": "Zr4 Ge4 O8",
"formula_reduced": "ZrGeO2",
"formula_anonymous": "ABC2",
"energy": -124.02536136,
"energy_per_atom": -7.751585085,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.52936136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.061000Z",
"spacegroup": 141
}
]
}