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{
"id": "mp-698032",
"created_at": "2022-09-04T14:44:59.038005Z",
"structure_string": "Na12 H28 Ru4\n1.0\n9.551587 0.000000 0.000000\n0.000000 9.551587 0.000000\n0.000000 0.000000 5.318282\nNa H Ru\n12 28 4\ndirect\n0.699407 0.964710 0.500000 Na\n0.300593 0.035290 0.500000 Na\n0.199407 0.535290 0.000000 Na\n0.800593 0.464710 0.000000 Na\n0.964710 0.699407 0.500000 Na\n0.035290 0.300593 0.500000 Na\n0.535290 0.199407 0.000000 Na\n0.464710 0.800593 0.000000 Na\n0.386660 0.386660 0.500000 Na\n0.613340 0.613340 0.500000 Na\n0.886660 0.113340 0.000000 Na\n0.113340 0.886660 0.000000 Na\n0.605403 0.394597 0.698776 H\n0.394597 0.605403 0.698776 H\n0.105403 0.105403 0.198776 H\n0.894597 0.894597 0.198776 H\n0.394597 0.605403 0.301224 H\n0.605403 0.394597 0.301224 H\n0.894597 0.894597 0.801224 H\n0.105403 0.105403 0.801224 H\n0.745802 0.254198 0.211311 H\n0.254198 0.745802 0.211311 H\n0.245802 0.245802 0.711311 H\n0.754198 0.754198 0.711311 H\n0.254198 0.745802 0.788689 H\n0.745802 0.254198 0.788689 H\n0.754198 0.754198 0.288689 H\n0.245802 0.245802 0.288689 H\n0.567623 0.176476 0.500000 H\n0.432377 0.823524 0.500000 H\n0.067623 0.323524 0.000000 H\n0.932377 0.676476 0.000000 H\n0.176476 0.567623 0.500000 H\n0.823524 0.432377 0.500000 H\n0.323524 0.067623 0.000000 H\n0.676476 0.932377 0.000000 H\n0.824717 0.175283 0.500000 H\n0.175283 0.824717 0.500000 H\n0.324717 0.324717 0.000000 H\n0.675283 0.675283 0.000000 H\n0.702504 0.297496 0.500000 Ru\n0.297496 0.702504 0.500000 Ru\n0.202504 0.202504 0.000000 Ru\n0.797496 0.797496 0.000000 Ru\n",
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"updated_at": "2021-11-28T01:36:55.211000Z",
"spacegroup": 136
},
{
"id": "mp-752568",
"created_at": "2022-09-04T14:44:59.044271Z",
"structure_string": "Li5 V2 Cr2 O8\n1.0\n0.000028 3.549317 -4.860717\n-6.045790 0.015229 0.011139\n3.005641 5.228841 0.091899\nLi V Cr O\n5 2 2 8\ndirect\n0.000022 0.999944 0.999962 Li\n0.499944 0.999999 0.499992 Li\n0.000086 0.000005 0.499995 Li\n0.934296 0.709155 0.131406 Li\n0.065788 0.290681 0.868428 Li\n0.499903 0.999930 0.000165 V\n0.499917 0.500129 0.000141 V\n0.000328 0.499817 0.499578 Cr\n0.500185 0.499843 0.499578 Cr\n0.252142 0.263672 0.495671 O\n0.747772 0.736597 0.504420 O\n0.248569 0.734630 0.502832 O\n0.751301 0.265383 0.497360 O\n0.269310 0.751817 0.980014 O\n0.750667 0.751821 0.980012 O\n0.249062 0.248288 0.020218 O\n0.730712 0.248288 0.020217 O\n",
"nsites": 17,
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"elements": [
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"chemical_system": "Cr-Li-O-V",
"density": 3.9239826549848025,
"density_atomic": 0.10899348959176762,
"volume": 155.97261876533244,
"volume_molar": 5.525229793592056,
"formula_full": "Li5 V2 Cr2 O8",
"formula_reduced": "Li5V2Cr2O8",
"formula_anonymous": "A2B2C5D8",
"energy": -125.36858515,
"energy_per_atom": -7.374622655882353,
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"updated_at": "2021-11-28T01:36:55.280000Z",
"spacegroup": 12
},
{
"id": "mp-1222397",
"created_at": "2022-09-04T14:44:59.045886Z",
"structure_string": "Lu4 Mn1 S7\n1.0\n1.861502 6.170873 0.000000\n-1.861502 6.170873 0.000000\n0.000000 2.854541 10.952259\nLu Mn S\n4 1 7\ndirect\n0.693046 0.693046 0.200816 Lu\n0.306226 0.306226 0.803508 Lu\n0.000018 0.000018 0.003630 Lu\n0.114580 0.114580 0.569887 Lu\n0.885932 0.885932 0.421207 Mn\n0.743696 0.743696 0.642916 S\n0.263088 0.263088 0.353882 S\n0.339881 0.339881 0.050622 S\n0.659928 0.659928 0.948394 S\n0.035322 0.035322 0.221223 S\n0.962345 0.962345 0.784955 S\n0.495938 0.495938 0.498961 S\n",
"nsites": 12,
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"elements": [
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"chemical_system": "Lu-Mn-S",
"density": 6.462547665080592,
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"volume": 251.6192229278918,
"volume_molar": 12.627386486613197,
"formula_full": "Lu4 Mn1 S7",
"formula_reduced": "Lu4MnS7",
"formula_anonymous": "AB4C7",
"energy": -80.94974894,
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"updated_at": "2021-11-28T01:36:49.071000Z",
"spacegroup": 8
},
{
"id": "mp-1096315",
"created_at": "2022-09-04T14:44:59.048070Z",
"structure_string": "Ti2 Fe1 Co1\n1.0\n-3.957539 6.156583 8.467853\n3.957539 -6.156583 8.467853\n3.957539 6.156583 -8.467853\nTi Fe Co\n2 1 1\ndirect\n0.000000 0.245095 0.245095 Ti\n0.000000 0.754905 0.754905 Ti\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.500000 Co\n",
"nsites": 4,
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"elements": [
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"Co"
],
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"density": 0.4235728484114848,
"density_atomic": 0.004846874198674544,
"volume": 825.2741532045261,
"volume_molar": 124.24792790468653,
"formula_full": "Ti2 Fe1 Co1",
"formula_reduced": "Ti2FeCo",
"formula_anonymous": "ABC2",
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"updated_at": "2021-11-28T01:36:45.520000Z",
"spacegroup": 71
},
{
"id": "mp-1071777",
"created_at": "2022-09-04T14:44:59.056286Z",
"structure_string": "Sr2 Al4\n1.0\n4.489096 0.000000 0.000000\n0.000000 4.489096 0.000000\n0.000000 0.000000 7.865836\nSr Al\n2 4\ndirect\n0.500000 0.000000 0.325156 Sr\n0.000000 0.500000 0.674844 Sr\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.000000 Al\n0.000000 0.500000 0.204793 Al\n0.500000 0.000000 0.795207 Al\n",
"nsites": 6,
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"elements": [
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"Al"
],
"chemical_system": "Al-Sr",
"density": 2.9663867124206162,
"density_atomic": 0.03785197784279549,
"volume": 158.51219254430592,
"volume_molar": 15.909712261300546,
"formula_full": "Sr2 Al4",
"formula_reduced": "SrAl2",
"formula_anonymous": "AB2",
"energy": -19.85173835,
"energy_per_atom": -3.3086230583333336,
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"total_magnetization": 6.5e-05,
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"updated_at": "2021-11-28T01:36:48.135000Z",
"spacegroup": 129
},
{
"id": "mp-13984",
"created_at": "2022-09-04T14:45:03.318585Z",
"structure_string": "Cd1 Pd1 F6\n1.0\n5.102626 -2.632448 0.000000\n5.102626 2.632448 0.000000\n3.744544 0.000000 4.352582\nCd Pd F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 Pd\n0.073903 0.381497 0.778166 F\n0.778166 0.073903 0.381497 F\n0.618503 0.221834 0.926097 F\n0.221834 0.926097 0.618503 F\n0.926097 0.618503 0.221834 F\n0.381497 0.778166 0.073903 F\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.726393425378331,
"density_atomic": 0.06841628540138876,
"volume": 116.93122409474762,
"volume_molar": 8.802203634220922,
"formula_full": "Cd1 Pd1 F6",
"formula_reduced": "CdPdF6",
"formula_anonymous": "ABC6",
"energy": -33.20144764,
"energy_per_atom": -4.150180955,
"energy_above_hull": null,
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"energy_uncorrected": -30.42944764,
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"total_magnetization": 1.12e-05,
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"updated_at": "2021-11-28T01:36:49.701000Z",
"spacegroup": 148
},
{
"id": "mp-1147621",
"created_at": "2022-09-04T14:44:59.078053Z",
"structure_string": "Li6 In2 Br12\n1.0\n5.916653 3.430551 0.000000\n-5.916653 3.430551 0.000000\n0.000000 2.376821 13.063992\nLi In Br\n6 2 12\ndirect\n0.660508 0.821112 0.000387 Li\n0.593002 0.406998 0.250000 Li\n0.178888 0.339492 0.499613 Li\n0.821112 0.660508 0.500387 Li\n0.406998 0.593002 0.750000 Li\n0.339492 0.178888 0.999613 Li\n0.000000 0.500000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.631628 0.139089 0.117885 Br\n0.949089 0.777891 0.119442 Br\n0.291084 0.459633 0.119157 Br\n0.540367 0.708916 0.380843 Br\n0.222109 0.050911 0.380558 Br\n0.860911 0.368372 0.382115 Br\n0.139089 0.631628 0.617885 Br\n0.459633 0.291084 0.619157 Br\n0.777891 0.949089 0.619442 Br\n0.708916 0.540367 0.880843 Br\n0.050911 0.222109 0.880558 Br\n0.368372 0.860911 0.882115 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
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],
"chemical_system": "Br-In-Li",
"density": 3.851715723433905,
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"volume": 530.3296163756229,
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"formula_full": "Li6 In2 Br12",
"formula_reduced": "Li3InBr6",
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"energy": -68.16745211,
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"spacegroup": 15
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{
"id": "mp-1224821",
"created_at": "2022-09-04T14:44:59.097169Z",
"structure_string": "Ga4 Ni3 Pd1\n1.0\n0.016779 4.745336 -0.016779\n-0.016779 -0.016779 4.745336\n4.745336 0.016779 -0.016779\nGa Ni Pd\n4 3 1\ndirect\n0.165084 0.334916 0.665084 Ga\n0.345188 0.660454 0.148837 Ga\n0.648837 0.154812 0.339546 Ga\n0.839546 0.851163 0.845188 Ga\n0.637624 0.358227 0.861494 Ni\n0.361494 0.862376 0.641773 Ni\n0.141773 0.138506 0.137624 Ni\n0.860453 0.639547 0.360453 Pd\n",
"nsites": 8,
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"formula_full": "Ga4 Ni3 Pd1",
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{
"id": "mp-1076485",
"created_at": "2022-09-04T14:44:59.099651Z",
"structure_string": "Ca7 Mg1 Mn8 O24\n1.0\n7.580262 0.000000 0.000000\n0.000000 7.580262 0.000000\n0.000000 0.000000 7.580262\nCa Mg Mn O\n7 1 8 24\ndirect\n0.500000 0.000000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.500000 0.500000 0.500000 Mg\n0.250500 0.749500 0.250500 Mn\n0.250500 0.749500 0.749500 Mn\n0.250500 0.250500 0.250500 Mn\n0.250500 0.250500 0.749500 Mn\n0.749500 0.749500 0.250500 Mn\n0.749500 0.749500 0.749500 Mn\n0.749500 0.250500 0.250500 Mn\n0.749500 0.250500 0.749500 Mn\n0.500000 0.747544 0.252456 O\n0.500000 0.747544 0.747544 O\n0.500000 0.252456 0.252456 O\n0.500000 0.252456 0.747544 O\n0.000000 0.749680 0.250320 O\n0.000000 0.749680 0.749680 O\n0.000000 0.250320 0.250320 O\n0.000000 0.250320 0.749680 O\n0.250320 0.000000 0.250320 O\n0.250320 0.000000 0.749680 O\n0.252456 0.500000 0.252456 O\n0.252456 0.500000 0.747544 O\n0.749680 0.000000 0.250320 O\n0.749680 0.000000 0.749680 O\n0.747544 0.500000 0.252456 O\n0.747544 0.500000 0.747544 O\n0.252456 0.747544 0.500000 O\n0.250320 0.749680 0.000000 O\n0.252456 0.252456 0.500000 O\n0.250320 0.250320 0.000000 O\n0.747544 0.747544 0.500000 O\n0.749680 0.749680 0.000000 O\n0.747544 0.252456 0.500000 O\n0.749680 0.250320 0.000000 O\n",
"nsites": 40,
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"density": 4.3016671349052436,
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"volume": 435.56467429138263,
"volume_molar": 6.557579446665649,
"formula_full": "Ca7 Mg1 Mn8 O24",
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"formula_anonymous": "AB7C8D24",
"energy": -301.74663543,
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"updated_at": "2021-11-28T01:36:44.835000Z",
"spacegroup": 221
},
{
"id": "mp-1110741",
"created_at": "2022-09-04T14:44:59.103652Z",
"structure_string": "Rb2 Na1 Mo1 I6\n1.0\n0.000000 5.976150 5.976150\n5.976150 0.000000 5.976150\n5.976150 5.976150 0.000000\nRb Na Mo I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.764234 0.235766 0.235766 I\n0.235766 0.235766 0.764234 I\n0.235766 0.764234 0.764234 I\n0.235766 0.764234 0.235766 I\n0.764234 0.235766 0.764234 I\n0.764234 0.764234 0.235766 I\n",
"nsites": 10,
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"volume": 426.8688504771667,
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"formula_full": "Rb2 Na1 Mo1 I6",
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{
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"nsites": 92,
"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "Cr-Li-O-P",
"density": 2.581951334076109,
"density_atomic": 0.07864995809135779,
"volume": 1169.739974853326,
"volume_molar": 7.656889979527814,
"formula_full": "Li12 Cr6 P16 O58",
"formula_reduced": "Li6Cr3P8O29",
"formula_anonymous": "A3B6C8D29",
"energy": -690.26376193,
"energy_per_atom": -7.5028669775,
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"total_magnetization": 3.0443234,
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"updated_at": "2021-11-28T01:36:52.276000Z",
"spacegroup": 1
},
{
"id": "mp-556250",
"created_at": "2022-09-04T14:44:59.114813Z",
"structure_string": "K4 Sr4 B20 O36\n1.0\n8.073297 0.000000 0.000000\n0.000000 6.744875 0.000000\n0.000000 0.768504 14.377754\nK Sr B O\n4 4 20 36\ndirect\n0.655100 0.501334 0.099337 K\n0.155100 0.498666 0.400663 K\n0.844900 0.501334 0.599337 K\n0.344900 0.498666 0.900663 K\n0.483590 0.922550 0.260245 Sr\n0.983590 0.077450 0.239755 Sr\n0.516410 0.077450 0.739755 Sr\n0.016410 0.922550 0.760245 Sr\n0.715958 0.060928 0.061520 B\n0.006523 0.615775 0.193808 B\n0.783837 0.535568 0.327262 B\n0.284042 0.939072 0.938480 B\n0.778679 0.192496 0.896715 B\n0.493477 0.615775 0.693808 B\n0.197565 0.167344 0.565233 B\n0.506523 0.384225 0.306192 B\n0.302435 0.167344 0.065233 B\n0.721321 0.192496 0.396715 B\n0.221321 0.807504 0.103285 B\n0.216163 0.464432 0.672738 B\n0.215958 0.939072 0.438480 B\n0.283837 0.464432 0.172738 B\n0.697565 0.832656 0.934767 B\n0.802435 0.832656 0.434767 B\n0.278679 0.807504 0.603285 B\n0.784042 0.060928 0.561520 B\n0.716163 0.535568 0.827262 B\n0.993477 0.384225 0.806192 B\n0.398822 0.444327 0.697162 O\n0.296384 0.910065 0.846997 O\n0.762959 0.982561 0.369263 O\n0.548106 0.221543 0.363417 O\n0.325515 0.126635 0.972725 O\n0.174485 0.126635 0.472725 O\n0.951894 0.221543 0.863417 O\n0.767701 0.208219 0.997085 O\n0.821407 0.639859 0.413130 O\n0.203616 0.910065 0.346997 O\n0.831938 0.328015 0.342437 O\n0.232299 0.791781 0.002915 O\n0.703616 0.089935 0.153003 O\n0.732299 0.208219 0.497085 O\n0.825515 0.873365 0.527275 O\n0.678593 0.639859 0.913130 O\n0.237041 0.017439 0.630737 O\n0.331938 0.671985 0.157563 O\n0.898822 0.555673 0.802838 O\n0.796384 0.089935 0.653003 O\n0.178593 0.360141 0.586870 O\n0.674485 0.873365 0.027275 O\n0.321407 0.360141 0.086870 O\n0.668062 0.328015 0.842437 O\n0.601178 0.555673 0.302838 O\n0.868214 0.638026 0.247110 O\n0.048106 0.778457 0.136583 O\n0.101178 0.444327 0.197162 O\n0.131786 0.361974 0.752890 O\n0.631786 0.638026 0.747110 O\n0.368214 0.361974 0.252890 O\n0.737041 0.982561 0.869263 O\n0.267701 0.791781 0.502915 O\n0.168062 0.671985 0.657563 O\n0.262959 0.017439 0.130737 O\n0.451894 0.778457 0.636583 O\n",
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}
]
}