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=-volume_molar&page=10167",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=10165",
"results": [
{
"id": "mp-1219220",
"created_at": "2022-09-04T14:42:49.225175Z",
"structure_string": "Si2 P2 N6\n1.0\n4.696640 0.000000 0.000000\n0.000000 5.275995 0.000000\n0.000000 2.624859 4.596352\nSi P N\n2 2 6\ndirect\n0.503728 0.325365 0.676075 Si\n0.003728 0.674635 0.323925 Si\n0.495395 0.993926 0.334380 P\n0.995395 0.006074 0.665620 P\n0.858547 0.332458 0.572814 N\n0.842258 0.915460 0.430666 N\n0.358547 0.667542 0.427186 N\n0.342258 0.084540 0.569334 N\n0.933272 0.769192 0.983236 N\n0.433272 0.230808 0.016764 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Si",
"P",
"N"
],
"chemical_system": "N-P-Si",
"density": 2.947383559447166,
"density_atomic": 0.08780011232577094,
"volume": 113.89507069075601,
"volume_molar": 6.858921475698832,
"formula_full": "Si2 P2 N6",
"formula_reduced": "SiPN3",
"formula_anonymous": "ABC3",
"energy": -80.39083438,
"energy_per_atom": -8.039083438,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.22483438,
"band_gap": 4.3483,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001226,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.702000Z",
"spacegroup": 4
},
{
"id": "mp-26605",
"created_at": "2022-09-04T14:46:52.116765Z",
"structure_string": "Li12 Cr8 P12 O48\n1.0\n6.627980 7.135092 0.000000\n-6.627980 7.135092 0.000000\n0.000000 0.931130 9.633336\nLi Cr P O\n12 8 12 48\ndirect\n0.238666 0.033104 0.395410 Li\n0.966896 0.761334 0.604590 Li\n0.731813 0.780783 0.175307 Li\n0.502404 0.977331 0.267688 Li\n0.752794 0.622080 0.828325 Li\n0.567685 0.768248 0.473709 Li\n0.911776 0.326141 0.977611 Li\n0.673859 0.088224 0.022389 Li\n0.231752 0.432315 0.526291 Li\n0.219217 0.268187 0.824693 Li\n0.022669 0.497596 0.732312 Li\n0.377920 0.247206 0.171675 Li\n0.252916 0.968411 0.782856 Cr\n0.963952 0.247928 0.279791 Cr\n0.466713 0.533287 0.000000 Cr\n0.249962 0.750038 0.000000 Cr\n0.749435 0.250565 0.500000 Cr\n0.531471 0.468529 0.500000 Cr\n0.752072 0.036048 0.720209 Cr\n0.031589 0.747084 0.217144 Cr\n0.448607 0.156305 0.574412 P\n0.650217 0.325081 0.199591 P\n0.342688 0.675337 0.302324 P\n0.324663 0.657312 0.697676 P\n0.674919 0.349783 0.800409 P\n0.843695 0.551393 0.425588 P\n0.551043 0.847117 0.930070 P\n0.822834 0.948510 0.405615 P\n0.169678 0.049685 0.099125 P\n0.051490 0.177166 0.594385 P\n0.152883 0.448957 0.069930 P\n0.950315 0.830322 0.900875 P\n0.091497 0.402644 0.940378 O\n0.617896 0.908383 0.793084 O\n0.696880 0.897449 0.343540 O\n0.909308 0.802035 0.058088 O\n0.914488 0.717083 0.810428 O\n0.819112 0.915244 0.566356 O\n0.962057 0.882394 0.348490 O\n0.881753 0.973583 0.857273 O\n0.026417 0.118247 0.142727 O\n0.117606 0.037943 0.651510 O\n0.084756 0.180888 0.433644 O\n0.282917 0.085512 0.189572 O\n0.197965 0.090692 0.941912 O\n0.102551 0.303120 0.656460 O\n0.091617 0.382104 0.206916 O\n0.410521 0.083620 0.450610 O\n0.377024 0.108889 0.716191 O\n0.916380 0.589479 0.549390 O\n0.312221 0.411181 0.064339 O\n0.122048 0.611386 0.076853 O\n0.575944 0.202161 0.158258 O\n0.411579 0.315912 0.561057 O\n0.612196 0.125870 0.585935 O\n0.205321 0.580870 0.654726 O\n0.184555 0.690196 0.334151 O\n0.390274 0.532639 0.372841 O\n0.826260 0.111348 0.371517 O\n0.622335 0.331659 0.363584 O\n0.693133 0.191932 0.841770 O\n0.376070 0.666796 0.137224 O\n0.161854 0.886553 0.125085 O\n0.594384 0.464680 0.135906 O\n0.535320 0.405616 0.864094 O\n0.113447 0.838146 0.874915 O\n0.333204 0.623930 0.862776 O\n0.808068 0.306867 0.158230 O\n0.668341 0.377665 0.636416 O\n0.888652 0.173740 0.628483 O\n0.467361 0.609726 0.627159 O\n0.309804 0.815445 0.665849 O\n0.891111 0.622976 0.283809 O\n0.874130 0.387804 0.414065 O\n0.684088 0.588421 0.438943 O\n0.797839 0.424056 0.841742 O\n0.388614 0.877952 0.923147 O\n0.588819 0.687779 0.935661 O\n0.597356 0.908503 0.059622 O\n0.419130 0.794679 0.345274 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Cr",
"P",
"O"
],
"chemical_system": "Cr-Li-O-P",
"density": 2.9868858483292438,
"density_atomic": 0.08780161747533367,
"volume": 911.1449458488005,
"volume_molar": 6.858803895830068,
"formula_full": "Li12 Cr8 P12 O48",
"formula_reduced": "Li3Cr2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -613.36368009,
"energy_per_atom": -7.667046001125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -564.39568009,
"band_gap": 2.8815,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9998775,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.868000Z",
"spacegroup": 5
},
{
"id": "mp-759387",
"created_at": "2022-09-04T14:39:19.896658Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n5.297245 0.000000 0.000000\n-0.011656 9.076135 0.000000\n-0.151883 -0.009332 10.186192\nLi Fe B O\n3 8 8 24\ndirect\n0.347918 0.000423 0.904913 Li\n0.148399 0.491567 0.662746 Li\n0.147228 0.515511 0.172071 Li\n0.839921 0.169344 0.877796 Fe\n0.161135 0.155710 0.622850 Fe\n0.659651 0.326665 0.132804 Fe\n0.354993 0.336446 0.382705 Fe\n0.658458 0.674213 0.630609 Fe\n0.834555 0.829679 0.370709 Fe\n0.347496 0.658815 0.885884 Fe\n0.165261 0.849570 0.133190 Fe\n0.844950 0.161285 0.375384 B\n0.668578 0.337626 0.635091 B\n0.178320 0.180718 0.116242 B\n0.332868 0.322043 0.871194 B\n0.656228 0.656191 0.133489 B\n0.328381 0.675266 0.379305 B\n0.845967 0.841745 0.873590 B\n0.163020 0.824525 0.628036 B\n0.737541 0.026557 0.369286 O\n0.926912 0.195929 0.071138 O\n0.299395 0.051658 0.103417 O\n0.810048 0.215277 0.678508 O\n0.717183 0.282791 0.322960 O\n0.206558 0.189007 0.833544 O\n0.081348 0.184693 0.436199 O\n0.571602 0.303076 0.928926 O\n0.780548 0.472930 0.630680 O\n0.414552 0.318451 0.599075 O\n0.293214 0.309746 0.164340 O\n0.783461 0.523189 0.129335 O\n0.227827 0.453561 0.850204 O\n0.713759 0.719659 0.824424 O\n0.572775 0.694128 0.433705 O\n0.230553 0.539083 0.363278 O\n0.401938 0.663558 0.095582 O\n0.921007 0.809041 0.575291 O\n0.787007 0.780303 0.176636 O\n0.293259 0.695614 0.662695 O\n0.196224 0.801494 0.341682 O\n0.715376 0.974700 0.878675 O\n0.094488 0.833183 0.915085 O\n0.265505 0.960654 0.648136 O\n",
"nsites": 43,
"nelements": 4,
"elements": [
"Li",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-O",
"density": 3.1806455646155407,
"density_atomic": 0.08780223902154331,
"volume": 489.7369415539556,
"volume_molar": 6.858755342813521,
"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.55151076,
"energy_per_atom": -7.96631420372093,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.01551076,
"band_gap": 1.1158,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 37.0352025,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.836000Z",
"spacegroup": 1
},
{
"id": "mp-767727",
"created_at": "2022-09-04T14:46:57.701277Z",
"structure_string": "Li4 Mn8 O4 F20\n1.0\n4.674353 0.000000 0.000000\n0.000000 17.461897 0.000000\n0.000000 0.000000 5.023232\nLi Mn O F\n4 8 4 20\ndirect\n0.003995 0.384449 0.245565 Li\n0.003995 0.615551 0.745565 Li\n0.496005 0.884449 0.245565 Li\n0.496005 0.115551 0.745565 Li\n0.027561 0.278234 0.755545 Mn\n0.994178 0.055520 0.251743 Mn\n0.027561 0.721766 0.255545 Mn\n0.994178 0.944480 0.751743 Mn\n0.505822 0.555520 0.251743 Mn\n0.472439 0.778234 0.755545 Mn\n0.505822 0.444480 0.751743 Mn\n0.472439 0.221766 0.255545 Mn\n0.245010 0.289634 0.065890 O\n0.245010 0.710366 0.565890 O\n0.254990 0.210366 0.565890 O\n0.254990 0.789634 0.065890 O\n0.233243 0.628954 0.082966 F\n0.233243 0.371046 0.582966 F\n0.223623 0.040153 0.572628 F\n0.223623 0.959847 0.072628 F\n0.276377 0.459847 0.072628 F\n0.276377 0.540153 0.572628 F\n0.266757 0.871046 0.582966 F\n0.266757 0.128954 0.082966 F\n0.735734 0.791359 0.440169 F\n0.735734 0.208641 0.940169 F\n0.712341 0.866068 0.912422 F\n0.712341 0.133932 0.412422 F\n0.726594 0.462513 0.423070 F\n0.726594 0.537487 0.923070 F\n0.773406 0.037487 0.923070 F\n0.773406 0.962513 0.423070 F\n0.787659 0.366068 0.912422 F\n0.787659 0.633932 0.412422 F\n0.764266 0.291359 0.440169 F\n0.764266 0.708641 0.940169 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.6904800271380687,
"density_atomic": 0.08780238953310625,
"volume": 410.01162031502633,
"volume_molar": 6.858743585479901,
"formula_full": "Li4 Mn8 O4 F20",
"formula_reduced": "LiMn2OF5",
"formula_anonymous": "ABC2D5",
"energy": -234.73183514,
"energy_per_atom": -6.520328753888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.39983514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0001976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.153000Z",
"spacegroup": 29
},
{
"id": "mp-1232659",
"created_at": "2022-09-04T14:44:09.462319Z",
"structure_string": "Mn4 O4\n1.0\n2.265321 0.000000 -2.265320\n-0.000001 -4.489067 -0.000001\n-4.479806 -0.000001 -4.479805\nMn O\n4 4\ndirect\n0.500002 0.499998 0.744177 Mn\n0.000003 0.000002 0.005823 Mn\n0.499999 0.500000 0.244176 Mn\n0.999997 0.999999 0.505824 Mn\n0.000000 0.500000 0.495909 O\n0.499999 0.000000 0.754096 O\n0.000000 0.500001 0.995904 O\n0.500000 0.000000 0.254091 O\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 5.171419088592112,
"density_atomic": 0.08780415954145225,
"volume": 91.1118566794459,
"volume_molar": 6.858605322857118,
"formula_full": "Mn4 O4",
"formula_reduced": "MnO",
"formula_anonymous": "AB",
"energy": -72.25179579,
"energy_per_atom": -9.03147447375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.83179579,
"band_gap": 1.310499999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.805000Z",
"spacegroup": 59
},
{
"id": "mp-1176605",
"created_at": "2022-09-04T14:39:43.117866Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n-4.921006 -2.494323 0.430841\n3.787278 -2.498086 6.149746\n-1.140919 4.999601 6.584983\nLi Mn P O\n4 4 4 16\ndirect\n0.781918 0.780727 0.720402 Li\n0.281887 0.280803 0.220430 Li\n0.017064 0.016347 0.984799 Li\n0.517066 0.516337 0.484862 Li\n0.894448 0.185399 0.542033 Mn\n0.607013 0.312881 0.962851 Mn\n0.394599 0.685510 0.041987 Mn\n0.106986 0.812908 0.462773 Mn\n0.099955 0.448312 0.782179 P\n0.600012 0.948330 0.282166 P\n0.395596 0.044449 0.728236 P\n0.895620 0.544447 0.228249 P\n0.543949 0.878743 0.794340 O\n0.043822 0.378656 0.294429 O\n0.260943 0.424396 0.951512 O\n0.760990 0.924414 0.451507 O\n0.981149 0.249808 0.770657 O\n0.481091 0.749817 0.270709 O\n0.271442 0.579686 0.626748 O\n0.771543 0.079619 0.126725 O\n0.531194 0.219850 0.576911 O\n0.031306 0.719786 0.076921 O\n0.367045 0.095805 0.886741 O\n0.867051 0.595890 0.386700 O\n0.133459 0.967277 0.659905 O\n0.633448 0.467348 0.159894 O\n0.876635 0.539014 0.791199 O\n0.376771 0.039135 0.291141 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.267037306418442,
"density_atomic": 0.08780462376457557,
"volume": 318.88981239842735,
"volume_molar": 6.858569061404723,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -216.91106477,
"energy_per_atom": -7.746823741785714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -199.24706477,
"band_gap": 3.3731,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.416000Z",
"spacegroup": 5
},
{
"id": "mp-1234939",
"created_at": "2022-09-04T14:48:27.591252Z",
"structure_string": "Mg1 Ti3 V5 O16\n1.0\n5.939355 -0.035028 0.000483\n-2.999928 5.161864 0.044971\n0.006591 0.086134 9.319702\nMg Ti V O\n1 3 5 16\ndirect\n0.183607 0.353812 0.950248 Mg\n0.184899 0.857952 0.210564 Ti\n0.123148 0.329077 0.255058 Ti\n0.352381 0.158256 0.694195 Ti\n0.361177 0.690084 0.490571 V\n0.659906 0.801238 0.199786 V\n0.663929 0.314114 0.983235 V\n0.849455 0.186709 0.697194 V\n0.837691 0.675571 0.719578 V\n0.183799 0.845546 0.597801 O\n0.032926 0.526324 0.354769 O\n0.300635 0.632463 0.108047 O\n0.982012 0.974348 0.317189 O\n0.018489 0.027875 0.809683 O\n0.171008 0.350243 0.597354 O\n0.478827 0.948346 0.325789 O\n0.459390 0.514582 0.343320 O\n0.314384 0.156186 0.097043 O\n0.654427 0.840537 0.597200 O\n0.516045 0.466086 0.842027 O\n0.538219 0.047117 0.822350 O\n0.678947 0.355561 0.599431 O\n0.812197 0.651128 0.106042 O\n0.969322 0.470004 0.838538 O\n0.839847 0.160369 0.101566 O\n",
"nsites": 25,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"V",
"O"
],
"chemical_system": "Mg-O-Ti-V",
"density": 3.95771041366174,
"density_atomic": 0.08780486380429478,
"volume": 284.7222684123927,
"volume_molar": 6.858550311543722,
"formula_full": "Mg1 Ti3 V5 O16",
"formula_reduced": "MgTi3V5O16",
"formula_anonymous": "AB3C5D16",
"energy": -220.47280382,
"energy_per_atom": -8.8189121528,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -200.98080382,
"band_gap": 0.9192999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:43.966000Z",
"spacegroup": 1
},
{
"id": "mp-756022",
"created_at": "2022-09-04T14:40:13.300779Z",
"structure_string": "Li1 V6 O7 F5\n1.0\n4.897237 0.000000 0.000000\n0.285468 5.664661 0.000000\n0.236072 0.714010 7.800265\nLi V O F\n1 6 7 5\ndirect\n0.498587 0.895317 0.104248 Li\n0.996569 0.005041 0.978833 V\n0.440767 0.461239 0.995845 V\n0.558880 0.209180 0.340643 V\n0.524574 0.845730 0.670176 V\n0.994787 0.661357 0.339698 V\n0.988612 0.316086 0.671984 V\n0.179318 0.295679 0.889385 O\n0.309023 0.471036 0.239535 O\n0.318565 0.799468 0.903624 O\n0.686524 0.188640 0.091494 O\n0.687766 0.880269 0.427350 O\n0.805938 0.029400 0.755938 O\n0.823549 0.384472 0.443638 O\n0.180464 0.966263 0.224510 F\n0.196300 0.635755 0.576888 F\n0.315148 0.144014 0.565530 F\n0.687309 0.523794 0.772114 F\n0.808627 0.696126 0.096522 F\n",
"nsites": 19,
"nelements": 4,
"elements": [
"Li",
"V",
"O",
"F"
],
"chemical_system": "F-Li-O-V",
"density": 3.987174961809171,
"density_atomic": 0.08780498981083226,
"volume": 216.3886134595966,
"volume_molar": 6.858540469025901,
"formula_full": "Li1 V6 O7 F5",
"formula_reduced": "LiV6O7F5",
"formula_anonymous": "AB5C6D7",
"energy": -152.04186027,
"energy_per_atom": -8.002203172105263,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.72286027,
"band_gap": 0.6836000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999374,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.357000Z",
"spacegroup": 1
},
{
"id": "mp-768948",
"created_at": "2022-09-04T14:40:08.215157Z",
"structure_string": "Li8 Mn4 P4 C4 O28\n1.0\n6.445069 0.000000 0.000000\n0.000000 8.468014 0.000000\n0.000000 0.625761 10.016293\nLi Mn P C O\n8 4 4 4 28\ndirect\n0.213318 0.734242 0.871188 Li\n0.786110 0.738083 0.873325 Li\n0.213890 0.738083 0.373325 Li\n0.786682 0.734242 0.371188 Li\n0.286573 0.269562 0.628281 Li\n0.713427 0.269562 0.128281 Li\n0.493994 0.108625 0.889163 Li\n0.506006 0.108625 0.389163 Li\n0.504312 0.664300 0.596291 Mn\n0.495688 0.664300 0.096291 Mn\n0.001141 0.322843 0.905311 Mn\n0.998859 0.322843 0.405311 Mn\n0.007015 0.583291 0.633115 P\n0.992985 0.583291 0.133115 P\n0.496767 0.416598 0.858681 P\n0.503233 0.416598 0.358681 P\n0.491966 0.955274 0.645056 C\n0.508034 0.955274 0.145056 C\n0.998920 0.040479 0.862973 C\n0.001080 0.040479 0.362973 C\n0.500750 0.930090 0.519928 O\n0.003099 0.899300 0.827629 O\n0.499250 0.930090 0.019928 O\n0.507322 0.825143 0.729012 O\n0.996901 0.899300 0.327629 O\n0.492678 0.825143 0.229012 O\n0.194796 0.685864 0.581543 O\n0.812590 0.672156 0.575642 O\n0.187410 0.672156 0.075642 O\n0.805204 0.685864 0.081543 O\n0.501509 0.583631 0.917545 O\n0.001447 0.565117 0.788202 O\n0.498491 0.583631 0.417545 O\n0.998553 0.565117 0.288202 O\n0.489279 0.446671 0.706200 O\n0.024963 0.416170 0.579146 O\n0.510721 0.446671 0.206200 O\n0.975037 0.416170 0.079146 O\n0.311192 0.314376 0.907164 O\n0.681975 0.312800 0.909399 O\n0.688808 0.314376 0.407164 O\n0.318025 0.312800 0.409399 O\n0.016225 0.162391 0.772684 O\n0.468493 0.087887 0.693893 O\n0.983775 0.162391 0.272684 O\n0.978061 0.081329 0.983462 O\n0.531507 0.087887 0.193893 O\n0.021939 0.081329 0.483462 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-O-P",
"density": 2.719277993046807,
"density_atomic": 0.08780617898986523,
"volume": 546.6585672238426,
"volume_molar": 6.858447582253965,
"formula_full": "Li8 Mn4 P4 C4 O28",
"formula_reduced": "Li2MnPCO7",
"formula_anonymous": "ABCD2E7",
"energy": -360.70589961,
"energy_per_atom": -7.514706241875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -334.79789961,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0024756,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.355000Z",
"spacegroup": 7
},
{
"id": "mp-6699",
"created_at": "2022-09-04T14:47:46.220737Z",
"structure_string": "Na12 Mg12 P12 O48\n1.0\n6.932173 0.000000 0.000000\n0.000000 8.899497 0.000000\n0.000000 0.000000 15.506528\nNa Mg P O\n12 12 12 48\ndirect\n0.446481 0.608583 0.155558 Na\n0.946481 0.891417 0.844442 Na\n0.553519 0.108583 0.344442 Na\n0.053519 0.391417 0.655558 Na\n0.536255 0.598828 0.486293 Na\n0.036255 0.901172 0.513707 Na\n0.463745 0.098828 0.013707 Na\n0.963745 0.401172 0.986293 Na\n0.520952 0.601023 0.819925 Na\n0.020952 0.898977 0.180075 Na\n0.479048 0.101023 0.680075 Na\n0.979048 0.398977 0.319925 Na\n0.305632 0.266035 0.487777 Mg\n0.805632 0.233965 0.512223 Mg\n0.694368 0.766035 0.012223 Mg\n0.194368 0.733965 0.987777 Mg\n0.702695 0.273404 0.151416 Mg\n0.202695 0.226596 0.848584 Mg\n0.297305 0.773404 0.348584 Mg\n0.797305 0.726596 0.651416 Mg\n0.720550 0.255745 0.826731 Mg\n0.220550 0.244255 0.173269 Mg\n0.279450 0.755745 0.673269 Mg\n0.779450 0.744255 0.326731 Mg\n0.537779 0.429367 0.648670 P\n0.037779 0.070633 0.351330 P\n0.462221 0.929367 0.851330 P\n0.962221 0.570633 0.148670 P\n0.470576 0.430463 0.984093 P\n0.970576 0.069537 0.015907 P\n0.529424 0.930463 0.515907 P\n0.029424 0.569537 0.484093 P\n0.492802 0.435395 0.314367 P\n0.992802 0.064605 0.685633 P\n0.507198 0.935395 0.185633 P\n0.007198 0.564605 0.814367 P\n0.017647 0.630784 0.578678 O\n0.517647 0.869216 0.421322 O\n0.982353 0.130784 0.921322 O\n0.482353 0.369216 0.078678 O\n0.833175 0.635397 0.767214 O\n0.333175 0.864603 0.232786 O\n0.166825 0.135397 0.732786 O\n0.666825 0.364603 0.267214 O\n0.777797 0.613171 0.098311 O\n0.277797 0.886829 0.901689 O\n0.222203 0.113171 0.401689 O\n0.722203 0.386829 0.598311 O\n0.849099 0.614522 0.431372 O\n0.349099 0.885478 0.568628 O\n0.150901 0.114522 0.068628 O\n0.650901 0.385478 0.931372 O\n0.981959 0.388779 0.815734 O\n0.481959 0.111221 0.184266 O\n0.018041 0.888779 0.684266 O\n0.518041 0.611221 0.315734 O\n0.211376 0.635329 0.441407 O\n0.010435 0.626863 0.907950 O\n0.989565 0.126863 0.592050 O\n0.489565 0.373137 0.407950 O\n0.043672 0.392899 0.483474 O\n0.543672 0.107101 0.516526 O\n0.956328 0.892899 0.016526 O\n0.456328 0.607101 0.983474 O\n0.956815 0.631208 0.242089 O\n0.456815 0.868792 0.757911 O\n0.043185 0.131208 0.257911 O\n0.543185 0.368792 0.742089 O\n0.975557 0.393318 0.146947 O\n0.475557 0.106682 0.853053 O\n0.024443 0.893318 0.353053 O\n0.524443 0.606682 0.646947 O\n0.360147 0.364507 0.601151 O\n0.860147 0.135493 0.398849 O\n0.639853 0.864507 0.898849 O\n0.139853 0.635493 0.101151 O\n0.306078 0.398380 0.264063 O\n0.806078 0.101620 0.735937 O\n0.693922 0.898380 0.235937 O\n0.193922 0.601620 0.764063 O\n0.288624 0.364671 0.941407 O\n0.788624 0.135329 0.058593 O\n0.711376 0.864671 0.558593 O\n0.510435 0.873137 0.092050 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Na",
"Mg",
"P",
"O"
],
"chemical_system": "Mg-Na-O-P",
"density": 2.9633465554173113,
"density_atomic": 0.08780714669115373,
"volume": 956.6419496063947,
"volume_molar": 6.858371996964923,
"formula_full": "Na12 Mg12 P12 O48",
"formula_reduced": "NaMgPO4",
"formula_anonymous": "ABCD4",
"energy": -579.04698071,
"energy_per_atom": -6.893416437023809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -546.07098071,
"band_gap": 4.8982,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000764,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.450000Z",
"spacegroup": 19
},
{
"id": "mp-1248272",
"created_at": "2022-09-04T14:47:21.592822Z",
"structure_string": "Ca2 Al4 Si4 H8 O20\n1.0\n2.948122 5.286702 0.000000\n-2.948122 5.286702 0.000000\n0.000000 0.000000 13.883236\nCa Al Si H O\n2 4 4 8 20\ndirect\n0.133325 0.133325 0.250000 Ca\n0.866675 0.866675 0.750000 Ca\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.786935 0.786935 0.350338 Si\n0.213065 0.213065 0.649662 Si\n0.786935 0.786935 0.149662 Si\n0.213065 0.213065 0.850338 Si\n0.547656 0.547656 0.304836 H\n0.452344 0.452344 0.695164 H\n0.547656 0.547656 0.195164 H\n0.452344 0.452344 0.804836 H\n0.413766 0.413766 0.420311 H\n0.586234 0.586234 0.579689 H\n0.413766 0.413766 0.079689 H\n0.586234 0.586234 0.920311 H\n0.874979 0.874979 0.250000 O\n0.125021 0.125021 0.750000 O\n0.937563 0.470734 0.361132 O\n0.529266 0.062437 0.638868 O\n0.937563 0.470734 0.138868 O\n0.529266 0.062437 0.861132 O\n0.062437 0.529266 0.638868 O\n0.470734 0.937563 0.361132 O\n0.062437 0.529266 0.861132 O\n0.470734 0.937563 0.138868 O\n0.859475 0.859475 0.456313 O\n0.140525 0.140525 0.543687 O\n0.859475 0.859475 0.043687 O\n0.140525 0.140525 0.956313 O\n0.357301 0.357301 0.475073 O\n0.642699 0.642699 0.524927 O\n0.357301 0.357301 0.024927 O\n0.642699 0.642699 0.975073 O\n0.489117 0.489117 0.250000 O\n0.510883 0.510883 0.750000 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Ca",
"Al",
"Si",
"H",
"O"
],
"chemical_system": "Al-Ca-H-O-Si",
"density": 2.4114962211183117,
"density_atomic": 0.08780770214810477,
"volume": 432.7638586408469,
"volume_molar": 6.858328612041899,
"formula_full": "Ca2 Al4 Si4 H8 O20",
"formula_reduced": "CaAl2Si2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
"energy": -264.76765613,
"energy_per_atom": -6.967569898157894,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.02765613,
"band_gap": 4.169700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0044428,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.578000Z",
"spacegroup": 63
},
{
"id": "mp-1196469",
"created_at": "2022-09-04T14:47:29.947943Z",
"structure_string": "Rb4 Mn2 H24 S4 O28\n1.0\n12.656951 0.000000 0.000000\n0.000000 6.242244 0.000000\n0.000000 2.523502 8.936932\nRb Mn H S O\n4 2 24 4 28\ndirect\n0.148271 0.651646 0.630995 Rb\n0.648271 0.348354 0.869005 Rb\n0.851729 0.348354 0.369005 Rb\n0.351729 0.651646 0.130995 Rb\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.404649 0.678548 0.716208 H\n0.904649 0.321452 0.783792 H\n0.595351 0.321452 0.283792 H\n0.095351 0.678548 0.216208 H\n0.368737 0.915607 0.741475 H\n0.868737 0.084393 0.758525 H\n0.631263 0.084393 0.258525 H\n0.131263 0.915607 0.241475 H\n0.398992 0.067782 0.224689 H\n0.898992 0.932218 0.275311 H\n0.601008 0.932218 0.775311 H\n0.101008 0.067782 0.724689 H\n0.310718 0.008121 0.351785 H\n0.810718 0.991879 0.148215 H\n0.689282 0.991879 0.648215 H\n0.189282 0.008121 0.851785 H\n0.561187 0.650244 0.407676 H\n0.061187 0.349756 0.092324 H\n0.438813 0.349756 0.592324 H\n0.938813 0.650244 0.907676 H\n0.646604 0.668149 0.528922 H\n0.146604 0.331851 0.971078 H\n0.353396 0.331851 0.471078 H\n0.853396 0.668149 0.028922 H\n0.359948 0.269198 0.904048 S\n0.859948 0.730802 0.595952 S\n0.640052 0.730802 0.095952 S\n0.140052 0.269198 0.404048 S\n0.267540 0.414150 0.913092 O\n0.767540 0.585850 0.586908 O\n0.732460 0.585850 0.086908 O\n0.232460 0.414150 0.413092 O\n0.422794 0.222454 0.044698 O\n0.922794 0.777546 0.455302 O\n0.577206 0.777546 0.955302 O\n0.077206 0.222454 0.544698 O\n0.428573 0.391406 0.776478 O\n0.928573 0.608594 0.723522 O\n0.571427 0.608594 0.223522 O\n0.071427 0.391406 0.276478 O\n0.321702 0.055716 0.877428 O\n0.821702 0.944284 0.622572 O\n0.678298 0.944284 0.122572 O\n0.178298 0.055716 0.377428 O\n0.388261 0.836913 0.665478 O\n0.888261 0.163087 0.834522 O\n0.611739 0.163087 0.334522 O\n0.111739 0.836913 0.165478 O\n0.383375 0.970326 0.326519 O\n0.883375 0.029674 0.173481 O\n0.616625 0.029674 0.673481 O\n0.116625 0.970326 0.826519 O\n0.569956 0.689480 0.503633 O\n0.069956 0.310520 0.996367 O\n0.430044 0.310520 0.496367 O\n0.930044 0.689480 0.003633 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Rb",
"Mn",
"H",
"S",
"O"
],
"chemical_system": "H-Mn-O-Rb-S",
"density": 2.4744648012508663,
"density_atomic": 0.08780786075977741,
"volume": 706.0871254980016,
"volume_molar": 6.858316223504436,
"formula_full": "Rb4 Mn2 H24 S4 O28",
"formula_reduced": "Rb2MnH12(SO7)2",
"formula_anonymous": "AB2C2D12E14",
"energy": -361.21544722,
"energy_per_atom": -5.82605560032258,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.64344722,
"band_gap": 3.7482,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0007537,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.610000Z",
"spacegroup": 14
}
]
}