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{
"count": 146323,
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"results": [
{
"id": "mp-774350",
"created_at": "2022-09-04T14:45:41.966592Z",
"structure_string": "Mn12 O2 F22\n1.0\n4.983398 0.000000 0.000000\n-0.104659 5.907596 0.000000\n-0.033289 -0.267411 16.133745\nMn O F\n12 2 22\ndirect\n0.001329 0.831767 0.584685 Mn\n0.003770 0.172106 0.757544 Mn\n0.980751 0.815473 0.923873 Mn\n0.996230 0.827894 0.242456 Mn\n0.998671 0.168233 0.415315 Mn\n0.019249 0.184527 0.076127 Mn\n0.495136 0.671782 0.415741 Mn\n0.503373 0.641989 0.075324 Mn\n0.494996 0.672738 0.752034 Mn\n0.496627 0.358011 0.924676 Mn\n0.504864 0.328218 0.584259 Mn\n0.505004 0.327262 0.247966 Mn\n0.295556 0.398392 0.025128 O\n0.704444 0.601608 0.974872 O\n0.232341 0.900607 0.695295 F\n0.224625 0.890677 0.356072 F\n0.223765 0.890592 0.028928 F\n0.246151 0.129528 0.868646 F\n0.231749 0.103121 0.524878 F\n0.216619 0.110293 0.191410 F\n0.248928 0.614835 0.856218 F\n0.267709 0.392482 0.694191 F\n0.271205 0.603845 0.527162 F\n0.269323 0.393750 0.356305 F\n0.291127 0.614826 0.183426 F\n0.708873 0.385174 0.816574 F\n0.730677 0.606250 0.643695 F\n0.728795 0.396155 0.472838 F\n0.751072 0.385165 0.143782 F\n0.732291 0.607518 0.305809 F\n0.783381 0.889707 0.808590 F\n0.768251 0.896879 0.475122 F\n0.775375 0.109323 0.643928 F\n0.776235 0.109408 0.971072 F\n0.753849 0.870472 0.131354 F\n0.767659 0.099393 0.304705 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.8778885347582577,
"density_atomic": 0.07579332348009755,
"volume": 474.97587316451666,
"volume_molar": 7.945476571668405,
"formula_full": "Mn12 O2 F22",
"formula_reduced": "Mn6OF11",
"formula_anonymous": "AB6C11",
"energy": -264.565432,
"energy_per_atom": -7.349039777777778,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -233.011432,
"band_gap": 1.1909,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0002564,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.813000Z",
"spacegroup": 2
},
{
"id": "mp-765297",
"created_at": "2022-09-04T14:45:41.997486Z",
"structure_string": "Mn32 As16 H16 O80\n1.0\n13.830990 0.000000 0.000000\n0.000000 10.387185 0.000000\n0.000000 4.208352 12.280619\nMn As H O\n32 16 16 80\ndirect\n0.675420 0.027816 0.110044 Mn\n0.179759 0.041748 0.078495 Mn\n0.824580 0.027816 0.610044 Mn\n0.320241 0.041748 0.578495 Mn\n0.479484 0.193437 0.311605 Mn\n0.993618 0.216789 0.300956 Mn\n0.750526 0.287318 0.197471 Mn\n0.266530 0.299969 0.186555 Mn\n0.020516 0.193437 0.811605 Mn\n0.506382 0.216789 0.800956 Mn\n0.569631 0.526697 0.100640 Mn\n0.749474 0.287318 0.697471 Mn\n0.233470 0.299969 0.686555 Mn\n0.073498 0.548093 0.086537 Mn\n0.573498 0.451907 0.413463 Mn\n0.069631 0.473303 0.399360 Mn\n0.930369 0.526697 0.600640 Mn\n0.426502 0.548093 0.586537 Mn\n0.926502 0.451907 0.913463 Mn\n0.766530 0.700031 0.313445 Mn\n0.250526 0.712682 0.302529 Mn\n0.430369 0.473303 0.899360 Mn\n0.493618 0.783211 0.199044 Mn\n0.979484 0.806563 0.188395 Mn\n0.733470 0.700031 0.813445 Mn\n0.249474 0.712682 0.802529 Mn\n0.006382 0.783211 0.699044 Mn\n0.520516 0.806563 0.688395 Mn\n0.679759 0.958252 0.421505 Mn\n0.175420 0.972184 0.389956 Mn\n0.820241 0.958252 0.921505 Mn\n0.324580 0.972184 0.889956 Mn\n0.422425 0.113858 0.073979 As\n0.928291 0.120519 0.074802 As\n0.077575 0.113858 0.573979 As\n0.571709 0.120519 0.574802 As\n0.822155 0.379963 0.423606 As\n0.324297 0.383456 0.424938 As\n0.824297 0.616544 0.075062 As\n0.322155 0.620037 0.076394 As\n0.677845 0.379963 0.923606 As\n0.175703 0.383456 0.924938 As\n0.675703 0.616544 0.575062 As\n0.177845 0.620037 0.576394 As\n0.428291 0.879481 0.425198 As\n0.922425 0.886142 0.426021 As\n0.071709 0.879481 0.925198 As\n0.577575 0.886142 0.926021 As\n0.787585 0.034045 0.261111 H\n0.581232 0.268262 0.140750 H\n0.712415 0.034045 0.761111 H\n0.158570 0.227867 0.354123 H\n0.918768 0.268262 0.640750 H\n0.341430 0.227867 0.854123 H\n0.962099 0.466663 0.242368 H\n0.462099 0.533337 0.257632 H\n0.537901 0.466663 0.742368 H\n0.037901 0.533337 0.757632 H\n0.658570 0.772133 0.145877 H\n0.081232 0.731738 0.359250 H\n0.841430 0.772133 0.645877 H\n0.287585 0.965955 0.238889 H\n0.418768 0.731738 0.859250 H\n0.212415 0.965955 0.738889 H\n0.836783 0.009741 0.068890 O\n0.331027 0.022194 0.040372 O\n0.517835 0.005085 0.122980 O\n0.028391 0.016355 0.116682 O\n0.721055 0.066938 0.258288 O\n0.384716 0.167302 0.181267 O\n0.663217 0.009741 0.568890 O\n0.168973 0.022194 0.540372 O\n0.982165 0.005085 0.622980 O\n0.471609 0.016355 0.616682 O\n0.704274 0.251887 0.042804 O\n0.903400 0.203745 0.166325 O\n0.206474 0.254554 0.042874 O\n0.156908 0.192258 0.293041 O\n0.778945 0.066938 0.758288 O\n0.584480 0.306877 0.200005 O\n0.552399 0.238220 0.447264 O\n0.045383 0.248459 0.461418 O\n0.847967 0.309563 0.323318 O\n0.115284 0.167302 0.681267 O\n0.358572 0.320924 0.322008 O\n0.795726 0.251887 0.542804 O\n0.596600 0.203745 0.666325 O\n0.293526 0.254554 0.542874 O\n0.343092 0.192258 0.793041 O\n0.029538 0.437220 0.247094 O\n0.413971 0.516452 0.057935 O\n0.919931 0.528524 0.046551 O\n0.728092 0.508486 0.120133 O\n0.224306 0.511089 0.119909 O\n0.915520 0.306877 0.700005 O\n0.947601 0.238220 0.947264 O\n0.454617 0.248459 0.961418 O\n0.724306 0.488911 0.380091 O\n0.652033 0.309563 0.823318 O\n0.228092 0.491514 0.379867 O\n0.141428 0.320924 0.822008 O\n0.419931 0.471476 0.453449 O\n0.913971 0.483548 0.442065 O\n0.529538 0.562780 0.252906 O\n0.470462 0.437220 0.747094 O\n0.086029 0.516452 0.557935 O\n0.580069 0.528524 0.546551 O\n0.858572 0.679076 0.177992 O\n0.771908 0.508486 0.620133 O\n0.347967 0.690437 0.176682 O\n0.275694 0.511089 0.619909 O\n0.545383 0.751541 0.038582 O\n0.052399 0.761780 0.052736 O\n0.084480 0.693123 0.299995 O\n0.775694 0.488911 0.880091 O\n0.271908 0.491514 0.879867 O\n0.080069 0.471476 0.953449 O\n0.586029 0.483548 0.942065 O\n0.970462 0.562780 0.752906 O\n0.656908 0.807742 0.206959 O\n0.706474 0.745446 0.457126 O\n0.403400 0.796255 0.333675 O\n0.204274 0.748113 0.457196 O\n0.641428 0.679076 0.677992 O\n0.884716 0.832698 0.318733 O\n0.152033 0.690437 0.676682 O\n0.954617 0.751541 0.538582 O\n0.447601 0.761780 0.552736 O\n0.415520 0.693123 0.799995 O\n0.221055 0.933062 0.241712 O\n0.843092 0.807742 0.706959 O\n0.793526 0.745446 0.957126 O\n0.096600 0.796255 0.833675 O\n0.295726 0.748113 0.957196 O\n0.528391 0.983645 0.383318 O\n0.017835 0.994915 0.377020 O\n0.831027 0.977806 0.459628 O\n0.336783 0.990259 0.431110 O\n0.615284 0.832698 0.818733 O\n0.278945 0.933062 0.741712 O\n0.971609 0.983645 0.883318 O\n0.482165 0.994915 0.877020 O\n0.668973 0.977806 0.959628 O\n0.163217 0.990259 0.931110 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Mn",
"As",
"H",
"O"
],
"chemical_system": "As-H-Mn-O",
"density": 4.002736137459675,
"density_atomic": 0.0816189682093287,
"volume": 1764.2957655465855,
"volume_molar": 7.378359334995483,
"formula_full": "Mn32 As16 H16 O80",
"formula_reduced": "Mn2AsHO5",
"formula_anonymous": "ABC2D5",
"energy": -1086.1699127000002,
"energy_per_atom": -7.542846615972223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -977.8339127,
"band_gap": 1.654,
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"is_magnetic": true,
"total_magnetization": 160.0501112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:17.991000Z",
"spacegroup": 14
},
{
"id": "mp-5446",
"created_at": "2022-09-04T14:45:42.314527Z",
"structure_string": "Li2 Pr1 O3\n1.0\n2.300708 -4.953535 0.000000\n2.300708 4.953535 0.000000\n0.000000 0.000000 3.693542\nLi Pr O\n2 1 3\ndirect\n0.344385 0.655615 0.500000 Li\n0.655615 0.344385 0.500000 Li\n0.000000 0.000000 0.000000 Pr\n0.500000 0.500000 0.000000 O\n0.150047 0.849953 0.500000 O\n0.849953 0.150047 0.500000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Li",
"Pr",
"O"
],
"chemical_system": "Li-O-Pr",
"density": 3.999827409912492,
"density_atomic": 0.07126913280018517,
"volume": 84.1879192892945,
"volume_molar": 8.44985833752751,
"formula_full": "Li2 Pr1 O3",
"formula_reduced": "Li2PrO3",
"formula_anonymous": "AB2C3",
"energy": -38.24073823,
"energy_per_atom": -6.373456371666666,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -36.17973823,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:17.351000Z",
"spacegroup": 65
},
{
"id": "mp-1203634",
"created_at": "2022-09-04T14:45:41.622674Z",
"structure_string": "Sr12 Sn24 Pt22\n1.0\n-3.337384 10.032857 10.497805\n3.337384 -10.032857 10.497805\n3.337384 10.032857 -10.497805\nSr Sn Pt\n12 24 22\ndirect\n0.878269 0.611120 0.732851 Sr\n0.121731 0.388880 0.267149 Sr\n0.621731 0.854583 0.232851 Sr\n0.378269 0.145417 0.767149 Sr\n0.211945 0.639756 0.097857 Sr\n0.458101 0.360244 0.572188 Sr\n0.288055 0.885912 0.927812 Sr\n0.041899 0.114088 0.402143 Sr\n0.788055 0.360244 0.902143 Sr\n0.541899 0.639756 0.427812 Sr\n0.711945 0.114088 0.072188 Sr\n0.958101 0.885912 0.597857 Sr\n0.666909 0.738285 0.905755 Sn\n0.167469 0.261715 0.928624 Sn\n0.833091 0.238845 0.571376 Sn\n0.332531 0.761155 0.594245 Sn\n0.333091 0.261715 0.094245 Sn\n0.832531 0.738285 0.071376 Sn\n0.166909 0.761155 0.428624 Sn\n0.667469 0.238845 0.405755 Sn\n0.555411 0.268909 0.713498 Sn\n0.444589 0.731091 0.286502 Sn\n0.944589 0.158086 0.213498 Sn\n0.055411 0.841914 0.786502 Sn\n0.000982 0.750982 0.250000 Sn\n0.499018 0.249018 0.250000 Sn\n0.999018 0.249018 0.750000 Sn\n0.500982 0.750982 0.750000 Sn\n0.881592 0.340878 0.110265 Sn\n0.769387 0.659122 0.540714 Sn\n0.618408 0.228673 0.959286 Sn\n0.730613 0.771327 0.389735 Sn\n0.118408 0.659122 0.889735 Sn\n0.230613 0.340878 0.459286 Sn\n0.381592 0.771327 0.040714 Sn\n0.269387 0.228673 0.610265 Sn\n0.683761 0.420680 0.736918 Pt\n0.316239 0.579320 0.263082 Pt\n0.816239 0.053157 0.236918 Pt\n0.183761 0.946843 0.763082 Pt\n0.898922 0.000000 0.898922 Pt\n0.601078 0.000000 0.601078 Pt\n0.101078 0.000000 0.101078 Pt\n0.398922 0.000000 0.398922 Pt\n0.423187 0.500000 0.923187 Pt\n0.076813 0.500000 0.576813 Pt\n0.576813 0.500000 0.076813 Pt\n0.923187 0.500000 0.423187 Pt\n0.250000 0.000000 0.250000 Pt\n0.750000 0.000000 0.750000 Pt\n0.017064 0.441394 0.090465 Pt\n0.649071 0.558606 0.575669 Pt\n0.482936 0.073401 0.924331 Pt\n0.850929 0.926599 0.409535 Pt\n0.982936 0.558606 0.909535 Pt\n0.350929 0.441394 0.424331 Pt\n0.517064 0.926599 0.075669 Pt\n0.149071 0.073401 0.590465 Pt\n",
"nsites": 58,
"nelements": 3,
"elements": [
"Sr",
"Sn",
"Pt"
],
"chemical_system": "Pt-Sn-Sr",
"density": 9.675360041861646,
"density_atomic": 0.041251400646587215,
"volume": 1406.012864797075,
"volume_molar": 14.598633417549715,
"formula_full": "Sr12 Sn24 Pt22",
"formula_reduced": "Sr6Sn12Pt11",
"formula_anonymous": "A6B11C12",
"energy": -295.77634721,
"energy_per_atom": -5.099592193275861,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -295.77634721,
"band_gap": 0.0,
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"total_magnetization": 0.0344928,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:14.463000Z",
"spacegroup": 72
},
{
"id": "mp-759040",
"created_at": "2022-09-04T14:45:41.672119Z",
"structure_string": "Li2 Mn4 P10 O30\n1.0\n13.185954 0.000000 0.000000\n0.000000 5.174124 0.000000\n0.000000 2.035302 8.502647\nLi Mn P O\n2 4 10 30\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.902634 0.869248 0.154915 Mn\n0.597366 0.869248 0.154915 Mn\n0.402634 0.130752 0.845085 Mn\n0.097366 0.130752 0.845085 Mn\n0.361466 0.971676 0.500406 P\n0.138534 0.971676 0.500406 P\n0.929620 0.656804 0.812621 P\n0.570380 0.656804 0.812621 P\n0.250000 0.559345 0.980654 P\n0.750000 0.440655 0.019346 P\n0.429620 0.343196 0.187379 P\n0.070380 0.343196 0.187379 P\n0.638534 0.028324 0.499594 P\n0.861466 0.028324 0.499594 P\n0.750000 0.953646 0.453589 O\n0.963748 0.833732 0.920086 O\n0.536252 0.833732 0.920086 O\n0.250000 0.833651 0.874672 O\n0.866082 0.825368 0.672769 O\n0.633918 0.825368 0.672769 O\n0.572544 0.919123 0.386839 O\n0.927456 0.919123 0.386839 O\n0.370939 0.693257 0.485574 O\n0.129061 0.693257 0.485574 O\n0.845042 0.452154 0.904131 O\n0.654958 0.452154 0.904131 O\n0.008539 0.489550 0.758308 O\n0.491461 0.489550 0.758308 O\n0.750000 0.680740 0.092045 O\n0.250000 0.319260 0.907955 O\n0.508539 0.510450 0.241692 O\n0.991461 0.510450 0.241692 O\n0.345042 0.547846 0.095869 O\n0.154958 0.547846 0.095869 O\n0.870939 0.306743 0.514426 O\n0.629061 0.306743 0.514426 O\n0.427456 0.080877 0.613161 O\n0.072544 0.080877 0.613161 O\n0.366082 0.174632 0.327231 O\n0.133918 0.174632 0.327231 O\n0.750000 0.166349 0.125328 O\n0.463748 0.166268 0.079914 O\n0.036252 0.166268 0.079914 O\n0.250000 0.046354 0.546411 O\n",
"nsites": 46,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9293574302671317,
"density_atomic": 0.07929673278447569,
"volume": 580.0995625510267,
"volume_molar": 7.594437435862406,
"formula_full": "Li2 Mn4 P10 O30",
"formula_reduced": "LiMn2(PO3)5",
"formula_anonymous": "AB2C5D15",
"energy": -361.18754957,
"energy_per_atom": -7.851903251521739,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -333.90554957,
"band_gap": 4.1771,
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"is_magnetic": true,
"total_magnetization": 19.9976604,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.477000Z",
"spacegroup": 11
},
{
"id": "mp-1193504",
"created_at": "2022-09-04T14:45:41.786939Z",
"structure_string": "Li4 H7 Rh1 S3 O13\n1.0\n4.625461 2.670511 6.091854\n-4.625461 2.670511 6.091854\n0.000000 -5.341022 6.091854\nLi H Rh S O\n4 7 1 3 13\ndirect\n0.703355 0.703355 0.703355 Li\n0.559121 0.416076 0.185747 Li\n0.416076 0.185747 0.559121 Li\n0.185747 0.559121 0.416076 Li\n0.891532 0.248111 0.264019 H\n0.248111 0.264019 0.891532 H\n0.264019 0.891532 0.248111 H\n0.853512 0.370803 0.077923 H\n0.370803 0.077923 0.853512 H\n0.077923 0.853512 0.370803 H\n0.481328 0.481328 0.481328 H\n0.025676 0.025676 0.025676 Rh\n0.441424 0.188431 0.131316 S\n0.188431 0.131316 0.441424 S\n0.131316 0.441424 0.188431 S\n0.684837 0.577440 0.967511 O\n0.577440 0.967511 0.684837 O\n0.967511 0.684837 0.577440 O\n0.532637 0.992799 0.218400 O\n0.992799 0.218400 0.532637 O\n0.218400 0.532637 0.992799 O\n0.893628 0.646805 0.471585 O\n0.646805 0.471585 0.893628 O\n0.471585 0.893628 0.646805 O\n0.843209 0.251569 0.167179 O\n0.251569 0.167179 0.843209 O\n0.167179 0.843209 0.251569 O\n0.428125 0.428125 0.428125 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"H",
"Rh",
"S",
"O"
],
"chemical_system": "H-Li-O-Rh-S",
"density": 1.6253056164390738,
"density_atomic": 0.062016592456023104,
"volume": 451.4920748000661,
"volume_molar": 9.710531523108738,
"formula_full": "Li4 H7 Rh1 S3 O13",
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