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{
"id": "mp-558477",
"created_at": "2022-09-04T14:48:11.795557Z",
"structure_string": "Ba12 V8 P12 O60\n1.0\n5.196958 0.000000 0.000000\n0.000000 12.649110 0.000000\n0.000000 0.000000 21.187419\nBa V P O\n12 8 12 60\ndirect\n0.191879 0.623619 0.436822 Ba\n0.308121 0.376381 0.936822 Ba\n0.723654 0.139030 0.420419 Ba\n0.202919 0.781916 0.756841 Ba\n0.691879 0.876381 0.563178 Ba\n0.297081 0.218084 0.256841 Ba\n0.808121 0.123619 0.063178 Ba\n0.223654 0.360970 0.579581 Ba\n0.276346 0.639030 0.079581 Ba\n0.797081 0.281916 0.743159 Ba\n0.702919 0.718084 0.243159 Ba\n0.776346 0.860970 0.920419 Ba\n0.673052 0.607940 0.680324 V\n0.714199 0.442092 0.346785 V\n0.785801 0.557908 0.846785 V\n0.326948 0.107940 0.819676 V\n0.285801 0.942092 0.153215 V\n0.826948 0.392060 0.180324 V\n0.214199 0.057908 0.653215 V\n0.173052 0.892060 0.319676 V\n0.218798 0.324734 0.410996 P\n0.186995 0.680501 0.594198 P\n0.698535 0.964120 0.738731 P\n0.198535 0.535880 0.261269 P\n0.301465 0.464120 0.761269 P\n0.781202 0.824734 0.089004 P\n0.686995 0.819499 0.405802 P\n0.801465 0.035880 0.238731 P\n0.813005 0.180501 0.905802 P\n0.281202 0.675266 0.910996 P\n0.718798 0.175266 0.589004 P\n0.313005 0.319499 0.094198 P\n0.013449 0.831072 0.136429 O\n0.293120 0.429896 0.066339 O\n0.788838 0.716359 0.055788 O\n0.967212 0.176983 0.632479 O\n0.941787 0.694199 0.638187 O\n0.210313 0.135015 0.746771 O\n0.667059 0.068439 0.777815 O\n0.750988 0.513685 0.158064 O\n0.441787 0.805801 0.361813 O\n0.288838 0.783641 0.944212 O\n0.711162 0.283641 0.555788 O\n0.710313 0.364985 0.253229 O\n0.037783 0.049413 0.193996 O\n0.486551 0.168928 0.636429 O\n0.711991 0.506682 0.414716 O\n0.332941 0.568439 0.722185 O\n0.286829 0.367923 0.717031 O\n0.793120 0.070104 0.933661 O\n0.931640 0.794125 0.362377 O\n0.032788 0.676983 0.867521 O\n0.513449 0.668928 0.863571 O\n0.786829 0.132077 0.282969 O\n0.288009 0.006682 0.085284 O\n0.211162 0.216359 0.444212 O\n0.532788 0.823017 0.132479 O\n0.221154 0.417076 0.457087 O\n0.537783 0.450587 0.806004 O\n0.431640 0.705875 0.637623 O\n0.249012 0.013685 0.341936 O\n0.823511 0.267077 0.956094 O\n0.676489 0.732923 0.456094 O\n0.323511 0.232923 0.043906 O\n0.778846 0.917076 0.042913 O\n0.789687 0.635015 0.753229 O\n0.832941 0.931561 0.277815 O\n0.706880 0.929896 0.433661 O\n0.250988 0.986315 0.841936 O\n0.788009 0.493318 0.914716 O\n0.206880 0.570104 0.566339 O\n0.289687 0.864985 0.246771 O\n0.462217 0.950587 0.693996 O\n0.986551 0.331072 0.363571 O\n0.058213 0.194199 0.861813 O\n0.568360 0.205875 0.862377 O\n0.213171 0.632077 0.217031 O\n0.442892 0.534148 0.303114 O\n0.942892 0.965852 0.696886 O\n0.211991 0.993318 0.585284 O\n0.176489 0.767077 0.543906 O\n0.713171 0.867923 0.782969 O\n0.167059 0.431561 0.222185 O\n0.557108 0.034148 0.196886 O\n0.558213 0.305801 0.138187 O\n0.962217 0.549413 0.306004 O\n0.057108 0.465852 0.803114 O\n0.278846 0.582924 0.957087 O\n0.721154 0.082924 0.542913 O\n0.749012 0.486315 0.658064 O\n0.467212 0.323017 0.367521 O\n0.068360 0.294125 0.137623 O\n",
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"elements": [
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"V",
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],
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"volume": 1392.7951043804978,
"volume_molar": 9.116965400454621,
"formula_full": "Ba12 V8 P12 O60",
"formula_reduced": "Ba3V2(PO5)3",
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"energy": -732.94642249,
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"updated_at": "2021-11-28T01:38:35.655000Z",
"spacegroup": 19
},
{
"id": "mp-1259854",
"created_at": "2022-09-04T14:45:01.248526Z",
"structure_string": "Al8 Fe12 P12 O60\n1.0\n10.480109 0.000000 0.000000\n0.000000 7.225358 0.000000\n0.000000 2.539121 15.933352\nAl Fe P O\n8 12 12 60\ndirect\n0.178119 0.359541 0.990132 Al\n0.172512 0.364525 0.316128 Al\n0.672512 0.635475 0.183872 Al\n0.678119 0.640459 0.509868 Al\n0.321881 0.359541 0.490132 Al\n0.327488 0.364525 0.816128 Al\n0.821881 0.640459 0.009868 Al\n0.827488 0.635475 0.683872 Al\n0.636389 0.985321 0.042472 Fe\n0.649514 0.985362 0.369828 Fe\n0.636722 0.969156 0.712825 Fe\n0.149514 0.014638 0.130172 Fe\n0.136389 0.014679 0.457528 Fe\n0.136722 0.030844 0.787175 Fe\n0.363611 0.014679 0.957528 Fe\n0.363278 0.030844 0.287175 Fe\n0.350486 0.014638 0.630172 Fe\n0.850486 0.985362 0.869828 Fe\n0.863278 0.969156 0.212825 Fe\n0.863611 0.985321 0.542472 Fe\n0.603635 0.238149 0.855182 P\n0.595608 0.224079 0.179096 P\n0.596055 0.222437 0.522361 P\n0.396365 0.761851 0.144818 P\n0.403945 0.777563 0.477639 P\n0.404392 0.775921 0.820904 P\n0.903945 0.222437 0.022361 P\n0.896365 0.238149 0.355182 P\n0.904392 0.224079 0.679096 P\n0.096055 0.777563 0.977639 P\n0.095608 0.775921 0.320904 P\n0.103635 0.761851 0.644818 P\n0.452782 0.892777 0.061126 O\n0.451558 0.897304 0.393768 O\n0.447959 0.893401 0.732676 O\n0.951558 0.102696 0.106232 O\n0.952782 0.107223 0.438874 O\n0.947959 0.106599 0.767324 O\n0.547218 0.107223 0.938874 O\n0.552041 0.106599 0.267324 O\n0.548442 0.102696 0.606232 O\n0.048442 0.897304 0.893768 O\n0.052041 0.893401 0.232676 O\n0.047218 0.892777 0.561126 O\n0.694307 0.082665 0.144102 O\n0.685918 0.089238 0.479803 O\n0.682416 0.090544 0.810906 O\n0.185918 0.910762 0.020197 O\n0.194307 0.917335 0.355898 O\n0.182416 0.909456 0.689094 O\n0.305693 0.917335 0.855898 O\n0.317584 0.909456 0.189094 O\n0.314082 0.910762 0.520197 O\n0.814082 0.089238 0.979803 O\n0.817584 0.090544 0.310906 O\n0.805693 0.082665 0.644102 O\n0.981603 0.718777 0.035771 O\n0.990589 0.735205 0.382814 O\n0.984641 0.714470 0.701367 O\n0.490589 0.264795 0.117186 O\n0.481603 0.281223 0.464229 O\n0.484641 0.285530 0.798633 O\n0.018397 0.281223 0.964229 O\n0.015359 0.285530 0.298633 O\n0.009411 0.264795 0.617186 O\n0.509411 0.735205 0.882814 O\n0.515359 0.714470 0.201367 O\n0.518397 0.718777 0.535771 O\n0.803028 0.750749 0.907745 O\n0.789137 0.744919 0.233833 O\n0.793920 0.731724 0.574122 O\n0.293920 0.268276 0.925878 O\n0.289137 0.255081 0.266167 O\n0.303028 0.249251 0.592255 O\n0.196972 0.249251 0.092255 O\n0.206080 0.268276 0.425878 O\n0.210863 0.255081 0.766167 O\n0.706080 0.731724 0.074122 O\n0.696972 0.750749 0.407745 O\n0.710863 0.744919 0.733833 O\n0.685741 0.389775 0.876289 O\n0.675502 0.389587 0.200249 O\n0.671446 0.393880 0.539884 O\n0.314259 0.610225 0.123711 O\n0.328554 0.606120 0.460116 O\n0.324498 0.610413 0.799751 O\n0.171446 0.606120 0.960116 O\n0.175502 0.610413 0.299751 O\n0.185741 0.610225 0.623711 O\n0.828554 0.393880 0.039884 O\n0.814259 0.389775 0.376289 O\n0.824498 0.389587 0.700249 O\n",
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"elements": [
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"P",
"O"
],
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"density_atomic": 0.07625274929065097,
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"formula_full": "Al8 Fe12 P12 O60",
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},
{
"id": "mp-554195",
"created_at": "2022-09-04T14:42:59.293202Z",
"structure_string": "Sb3 As2 S14 I3 F24\n1.0\n8.472305 0.000000 0.000000\n0.778679 9.514339 0.000000\n1.162110 4.169325 12.750420\nSb As S I F\n3 2 14 3 24\ndirect\n0.468285 0.216025 0.664566 Sb\n0.531715 0.783975 0.335434 Sb\n0.000000 0.000000 0.000000 Sb\n0.519205 0.230366 0.002878 As\n0.480795 0.769634 0.997122 As\n0.910163 0.933938 0.693204 S\n0.742098 0.627848 0.709365 S\n0.257902 0.372152 0.290635 S\n0.964082 0.406557 0.135317 S\n0.035918 0.593443 0.864683 S\n0.158475 0.179978 0.396050 S\n0.884006 0.455186 0.696162 S\n0.871809 0.168697 0.244390 S\n0.089837 0.066062 0.306796 S\n0.115994 0.544814 0.303838 S\n0.841525 0.820022 0.603950 S\n0.128191 0.831303 0.755610 S\n0.898566 0.541736 0.210426 S\n0.101434 0.458264 0.789574 S\n0.283659 0.760151 0.625171 I\n0.000000 0.500000 0.500000 I\n0.716341 0.239849 0.374829 I\n0.442330 0.253046 0.516414 F\n0.438294 0.423395 0.646950 F\n0.243697 0.196417 0.691574 F\n0.502069 0.008653 0.682705 F\n0.653317 0.358547 0.922500 F\n0.307992 0.762209 0.371516 F\n0.561706 0.576605 0.353050 F\n0.497931 0.991347 0.317295 F\n0.501144 0.822413 0.189144 F\n0.346683 0.641453 0.077500 F\n0.650758 0.645570 0.022306 F\n0.960408 0.104950 0.856549 F\n0.557754 0.268088 0.119769 F\n0.349242 0.354430 0.977694 F\n0.224928 0.001166 0.965039 F\n0.039592 0.895050 0.143451 F\n0.442246 0.731912 0.880231 F\n0.498856 0.177587 0.810856 F\n0.004720 0.183996 0.030378 F\n0.557670 0.746954 0.483586 F\n0.692008 0.237791 0.628484 F\n0.756303 0.803583 0.308426 F\n0.775072 0.998834 0.034961 F\n0.995280 0.816004 0.969622 F\n",
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],
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"formula_full": "Sb3 As2 S14 I3 F24",
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"energy": -206.1895777,
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"spacegroup": 2
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{
"id": "mp-1198960",
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"structure_string": "Cd6 H28 S6 N4 O32\n1.0\n0.000000 8.067008 0.000000\n0.000000 0.000000 10.230603\n9.511538 -4.033504 0.000000\nCd H S N O\n6 28 6 4 32\ndirect\n0.126785 0.799284 0.178503 Cd\n0.948282 0.799284 0.821497 Cd\n0.873215 0.299284 0.821497 Cd\n0.051718 0.299284 0.178503 Cd\n0.310728 0.085333 0.000000 Cd\n0.689272 0.585333 0.000000 Cd\n0.024237 0.582309 0.000000 H\n0.975763 0.082309 0.000000 H\n0.305887 0.823156 0.000000 H\n0.694113 0.323156 0.000000 H\n0.418266 0.632904 0.349948 H\n0.068318 0.632904 0.650052 H\n0.581734 0.132904 0.650052 H\n0.931682 0.132904 0.349948 H\n0.400642 0.618521 0.193269 H\n0.207372 0.618521 0.806731 H\n0.599358 0.118521 0.806731 H\n0.792628 0.118521 0.193269 H\n0.751283 0.942864 0.396463 H\n0.354820 0.942864 0.603537 H\n0.248717 0.442864 0.603537 H\n0.645180 0.442864 0.396463 H\n0.616423 0.818565 0.304349 H\n0.312074 0.818565 0.695651 H\n0.383577 0.318565 0.695651 H\n0.687926 0.318565 0.304349 H\n0.726103 0.807427 0.478182 H\n0.247920 0.807427 0.521818 H\n0.273897 0.307427 0.521818 H\n0.752080 0.307427 0.478182 H\n0.843222 0.802642 0.372007 H\n0.471214 0.802642 0.627993 H\n0.156778 0.302642 0.627993 H\n0.528786 0.302642 0.372007 H\n0.378334 0.074547 0.356979 S\n0.021355 0.074547 0.643021 S\n0.621666 0.574547 0.643021 S\n0.978645 0.574547 0.356979 S\n0.687510 0.917924 0.000000 S\n0.312490 0.417924 0.000000 S\n0.734148 0.843341 0.387070 N\n0.347078 0.843341 0.612930 N\n0.265852 0.343341 0.612930 N\n0.652922 0.343341 0.387070 N\n0.229629 0.978268 0.321707 O\n0.907922 0.978268 0.678293 O\n0.770371 0.478268 0.678293 O\n0.092078 0.478268 0.321707 O\n0.461054 0.072430 0.250260 O\n0.210794 0.072430 0.749740 O\n0.538946 0.572430 0.749740 O\n0.789206 0.572430 0.250260 O\n0.518620 0.046490 0.497836 O\n0.020783 0.046490 0.502164 O\n0.481380 0.546490 0.502164 O\n0.979217 0.546490 0.497836 O\n0.305639 0.211112 0.360686 O\n0.944953 0.211112 0.639314 O\n0.694361 0.711112 0.639314 O\n0.055047 0.711112 0.360686 O\n0.857201 0.918442 0.128844 O\n0.728357 0.918442 0.871156 O\n0.142799 0.418442 0.871156 O\n0.271643 0.418442 0.128844 O\n0.572118 0.803637 0.000000 O\n0.427882 0.303637 0.000000 O\n0.590696 0.043801 0.000000 O\n0.409304 0.543801 0.000000 O\n0.953871 0.660202 0.000000 O\n0.046129 0.160202 0.000000 O\n0.205439 0.876798 0.000000 O\n0.794561 0.376798 0.000000 O\n0.402561 0.684019 0.263280 O\n0.139282 0.684019 0.736720 O\n0.597439 0.184019 0.736720 O\n0.860718 0.184019 0.263280 O\n",
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],
"chemical_system": "Cd-H-N-O-S",
"density": 3.0949558725105097,
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"volume": 784.9906195856922,
"volume_molar": 6.220163166348225,
"formula_full": "Cd6 H28 S6 N4 O32",
"formula_reduced": "Cd3H14S3(NO8)2",
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"energy": -422.32351796,
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"updated_at": "2021-11-28T01:35:32.497000Z",
"spacegroup": 36
},
{
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"Sb",
"O"
],
"chemical_system": "In-Mn-O-Sb",
"density": 6.119054895270214,
"density_atomic": 0.08241109138701844,
"volume": 533.9087161625791,
"volume_molar": 7.307439640277134,
"formula_full": "Mn6 In4 Sb6 O28",
"formula_reduced": "Mn3In2Sb3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -315.25050771,
"energy_per_atom": -7.1647842661363645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -286.00650771,
"band_gap": 0.3781999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9945586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.268000Z",
"spacegroup": 12
},
{
"id": "mp-1214040",
"created_at": "2022-09-04T14:46:56.684175Z",
"structure_string": "Ca3 Nd2 Sb3 O14\n1.0\n3.796136 6.510766 0.000000\n-3.796136 6.510766 0.000000\n0.000000 4.236111 6.179208\nCa Nd Sb O\n3 2 3 14\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Nd\n0.000000 0.500000 0.500000 Nd\n0.000000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.000000 0.500000 0.000000 Sb\n0.376206 0.376206 0.379593 O\n0.623794 0.623794 0.620407 O\n0.315500 0.911222 0.316933 O\n0.684500 0.088778 0.683067 O\n0.088778 0.684500 0.683067 O\n0.911222 0.315500 0.316933 O\n0.629490 0.091377 0.099284 O\n0.370510 0.908623 0.900716 O\n0.908623 0.370510 0.900716 O\n0.091377 0.629490 0.099284 O\n0.902913 0.902913 0.371387 O\n0.097087 0.097087 0.628613 O\n0.685707 0.685707 0.088388 O\n0.314293 0.314293 0.911612 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Ca",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ca-Nd-O-Sb",
"density": 5.425483575444511,
"density_atomic": 0.0720254567243078,
"volume": 305.4475598011063,
"volume_molar": 8.36112818145809,
"formula_full": "Ca3 Nd2 Sb3 O14",
"formula_reduced": "Ca3Nd2Sb3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -159.05423584,
"energy_per_atom": -7.229737992727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -149.43623584,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9995023,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.148000Z",
"spacegroup": 12
}
]
}