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{
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"results": [
{
"id": "mp-23790",
"created_at": "2022-09-04T14:47:19.345262Z",
"structure_string": "H8 N4 O6\n1.0\n4.937353 0.000000 0.000000\n0.000000 5.675103 0.000000\n0.000000 0.000000 5.753211\nH N O\n8 4 6\ndirect\n0.553873 0.500000 0.147931 H\n0.312252 0.646694 0.000000 H\n0.312252 0.353306 0.000000 H\n0.687748 0.146694 0.500000 H\n0.553873 0.500000 0.852069 H\n0.446127 0.000000 0.352069 H\n0.446127 0.000000 0.647931 H\n0.687748 0.853306 0.500000 H\n0.026931 0.500000 0.500000 N\n0.434274 0.500000 0.000000 N\n0.565726 0.000000 0.500000 N\n0.973069 0.000000 0.000000 N\n0.898158 0.500000 0.691689 O\n0.101842 0.000000 0.191689 O\n0.101842 0.000000 0.808311 O\n0.282445 0.500000 0.500000 O\n0.717555 0.000000 0.000000 O\n0.898158 0.500000 0.308311 O\n",
"nsites": 18,
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"elements": [
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"formula_full": "H8 N4 O6",
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"spacegroup": 59
},
{
"id": "mp-1110890",
"created_at": "2022-09-04T14:47:19.580160Z",
"structure_string": "K2 Na1 Sb1 Cl6\n1.0\n0.000000 5.389716 5.389716\n5.389716 0.000000 5.389716\n5.389716 5.389716 0.000000\nK Na Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.754047 0.245953 0.245953 Cl\n0.245953 0.245953 0.754047 Cl\n0.245953 0.754047 0.754047 Cl\n0.245953 0.754047 0.245953 Cl\n0.754047 0.245953 0.754047 Cl\n0.754047 0.754047 0.245953 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Na",
"Sb",
"Cl"
],
"chemical_system": "Cl-K-Na-Sb",
"density": 2.3103272463478985,
"density_atomic": 0.0319353999661983,
"volume": 313.13213582996923,
"volume_molar": 18.857257984475144,
"formula_full": "K2 Na1 Sb1 Cl6",
"formula_reduced": "K2NaSbCl6",
"formula_anonymous": "ABC2D6",
"energy": -37.15913913,
"energy_per_atom": -3.715913913,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.112000Z",
"spacegroup": 225
},
{
"id": "mp-23247",
"created_at": "2022-09-04T14:47:26.852307Z",
"structure_string": "Zr2 Br6\n1.0\n3.747317 -6.490544 0.000000\n3.747317 6.490544 0.000000\n0.000000 0.000000 6.284645\nZr Br\n2 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.703933 0.000000 0.750000 Br\n0.703933 0.703933 0.250000 Br\n0.296067 0.000000 0.250000 Br\n0.296067 0.296067 0.750000 Br\n0.000000 0.703933 0.750000 Br\n0.000000 0.296067 0.250000 Br\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zr",
"Br"
],
"chemical_system": "Br-Zr",
"density": 3.5950987852448435,
"density_atomic": 0.026168432492483504,
"volume": 305.71185348216335,
"volume_molar": 23.01299767087605,
"formula_full": "Zr2 Br6",
"formula_reduced": "ZrBr3",
"formula_anonymous": "AB3",
"energy": -41.31011896,
"energy_per_atom": -5.16376487,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:10.625000Z",
"spacegroup": 193
},
{
"id": "mp-1345027",
"created_at": "2022-09-04T14:47:19.317438Z",
"structure_string": "Sr2 Ni2 P4 O16\n1.0\n5.623516 0.000000 0.000000\n-1.205996 6.957418 0.000000\n-1.696746 -3.657517 8.137324\nSr Ni P O\n2 2 4 16\ndirect\n0.205619 0.740198 0.046745 Sr\n0.794381 0.259802 0.953255 Sr\n0.112443 0.298182 0.553298 Ni\n0.887557 0.701818 0.446702 Ni\n0.155680 0.192466 0.241853 P\n0.844320 0.807534 0.758147 P\n0.545163 0.723396 0.302810 P\n0.454837 0.276604 0.697190 P\n0.931121 0.670460 0.885518 O\n0.449274 0.274301 0.189748 O\n0.901649 0.034919 0.750999 O\n0.240404 0.395024 0.703996 O\n0.550726 0.725699 0.810252 O\n0.411721 0.185006 0.570181 O\n0.588279 0.814994 0.429819 O\n0.404260 0.124961 0.868401 O\n0.098351 0.965081 0.249001 O\n0.595740 0.875039 0.131599 O\n0.068879 0.329540 0.114482 O\n0.998394 0.192108 0.411799 O\n0.001606 0.807892 0.588201 O\n0.260566 0.580717 0.369583 O\n0.759596 0.604976 0.296004 O\n0.739434 0.419283 0.630417 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"Ni",
"P",
"O"
],
"chemical_system": "Ni-O-P-Sr",
"density": 3.5076128763911467,
"density_atomic": 0.07538303206224696,
"volume": 318.3740338300824,
"volume_molar": 7.988721858557325,
"formula_full": "Sr2 Ni2 P4 O16",
"formula_reduced": "SrNi(PO4)2",
"formula_anonymous": "ABC2D8",
"energy": -66.91039681,
"energy_per_atom": -2.7879332004166666,
"energy_above_hull": null,
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"energy_uncorrected": -50.83639681,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.358000Z",
"spacegroup": 2
},
{
"id": "mp-631398",
"created_at": "2022-09-04T14:47:19.317985Z",
"structure_string": "Te1 Os1 Cl2\n1.0\n0.000000 3.332697 3.332697\n3.332697 0.000000 3.332697\n3.332697 3.332697 0.000000\nTe Os Cl\n1 1 2\ndirect\n0.750000 0.750000 0.750000 Te\n0.500000 0.500000 0.500000 Os\n0.000000 0.000000 0.000000 Cl\n0.250000 0.250000 0.250000 Cl\n",
"nsites": 4,
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"elements": [
"Te",
"Os",
"Cl"
],
"chemical_system": "Cl-Os-Te",
"density": 8.719395391540125,
"density_atomic": 0.054030937611228264,
"volume": 74.03165994973874,
"volume_molar": 11.14572692284453,
"formula_full": "Te1 Os1 Cl2",
"formula_reduced": "TeOsCl2",
"formula_anonymous": "ABC2",
"energy": -16.69487031,
"energy_per_atom": -4.1737175775,
"energy_above_hull": null,
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"band_gap": 0.0,
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"total_magnetization": 0.0008144,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.358000Z",
"spacegroup": 216
},
{
"id": "mp-761857",
"created_at": "2022-09-04T14:47:19.321499Z",
"structure_string": "Li4 Nb4 B8 O24\n1.0\n9.107674 0.000000 0.000000\n0.000000 5.045738 0.000000\n0.000000 3.563473 11.140400\nLi Nb B O\n4 4 8 24\ndirect\n0.961740 0.907283 0.906979 Li\n0.461740 0.092717 0.593021 Li\n0.538260 0.907283 0.406979 Li\n0.038260 0.092717 0.093021 Li\n0.303891 0.997474 0.869100 Nb\n0.803891 0.002526 0.630900 Nb\n0.196109 0.997474 0.369100 Nb\n0.696109 0.002526 0.130900 Nb\n0.316723 0.442354 0.381876 B\n0.647458 0.987934 0.868656 B\n0.816723 0.557646 0.118124 B\n0.147458 0.012066 0.631344 B\n0.852542 0.987934 0.368656 B\n0.183277 0.442354 0.881876 B\n0.352542 0.012066 0.131344 B\n0.683277 0.557646 0.618124 B\n0.337407 0.889189 0.041580 O\n0.644272 0.300911 0.608962 O\n0.898257 0.796868 0.087046 O\n0.268912 0.073561 0.687668 O\n0.007225 0.072588 0.662686 O\n0.673065 0.600123 0.156342 O\n0.173065 0.399877 0.343658 O\n0.507225 0.927412 0.837314 O\n0.768912 0.926439 0.812332 O\n0.398257 0.203132 0.412954 O\n0.837407 0.110811 0.458420 O\n0.144272 0.699089 0.891038 O\n0.855728 0.300911 0.108962 O\n0.162593 0.889189 0.541580 O\n0.601743 0.796868 0.587046 O\n0.231088 0.073561 0.187668 O\n0.492775 0.072588 0.162686 O\n0.826935 0.600123 0.656342 O\n0.326935 0.399877 0.843658 O\n0.992775 0.927412 0.337314 O\n0.731088 0.926439 0.312332 O\n0.101743 0.203132 0.912954 O\n0.355728 0.699089 0.391038 O\n0.662593 0.110811 0.958420 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Li",
"Nb",
"B",
"O"
],
"chemical_system": "B-Li-Nb-O",
"density": 2.8214155655433384,
"density_atomic": 0.0781316567784996,
"volume": 511.95637785332696,
"volume_molar": 7.7076834260312035,
"formula_full": "Li4 Nb4 B8 O24",
"formula_reduced": "LiNb(BO3)2",
"formula_anonymous": "ABC2D6",
"energy": -332.4051815,
"energy_per_atom": -8.3101295375,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:05.255000Z",
"spacegroup": 14
},
{
"id": "mp-1180719",
"created_at": "2022-09-04T14:47:19.322741Z",
"structure_string": "Mn4 P2 C10 N2 O22\n1.0\n7.472633 0.000000 0.000000\n0.949831 7.655096 0.000000\n1.887421 2.212228 9.156573\nMn P C N O\n4 2 10 2 22\ndirect\n0.839003 0.029970 0.242774 Mn\n0.160997 0.970030 0.757226 Mn\n0.194938 0.309396 0.116177 Mn\n0.805062 0.690604 0.883823 Mn\n0.088750 0.723984 0.086079 P\n0.911250 0.276016 0.913921 P\n0.490447 0.069314 0.189650 C\n0.509553 0.930686 0.810350 C\n0.520427 0.242400 0.227484 C\n0.479573 0.757600 0.772516 C\n0.069189 0.068894 0.454883 C\n0.930811 0.931106 0.545117 C\n0.915222 0.498974 0.498880 C\n0.084778 0.501026 0.501120 C\n0.585557 0.499289 0.498662 C\n0.414443 0.500711 0.501338 C\n0.751020 0.495866 0.498109 N\n0.248980 0.504134 0.501891 N\n0.039217 0.142916 0.324962 O\n0.960783 0.857084 0.675038 O\n0.979643 0.816181 0.207112 O\n0.020357 0.183819 0.792888 O\n0.194536 0.097999 0.513008 O\n0.805464 0.902001 0.486992 O\n0.608258 0.936987 0.218408 O\n0.391742 0.063013 0.781592 O\n0.665209 0.241544 0.279987 O\n0.334791 0.758456 0.720013 O\n0.997819 0.789951 0.940134 O\n0.002181 0.210049 0.059866 O\n0.344538 0.066578 0.143256 O\n0.655462 0.933422 0.856744 O\n0.394040 0.366945 0.215681 O\n0.605960 0.633055 0.784319 O\n0.306513 0.386767 0.945452 O\n0.693487 0.613233 0.054548 O\n0.053639 0.519617 0.151762 O\n0.946361 0.480383 0.848238 O\n0.283794 0.768241 0.036112 O\n0.716206 0.231759 0.963888 O\n",
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"density": 2.4785138023097093,
"density_atomic": 0.07636647321431163,
"volume": 523.7900654092758,
"volume_molar": 7.885843756460665,
"formula_full": "Mn4 P2 C10 N2 O22",
"formula_reduced": "Mn2PC5NO11",
"formula_anonymous": "ABC2D5E11",
"energy": -319.36383929,
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"updated_at": "2021-11-28T01:38:06.844000Z",
"spacegroup": 2
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{
"id": "mp-1064981",
"created_at": "2022-09-04T14:47:19.323165Z",
"structure_string": "Hf2 Co2\n1.0\n1.584123 -4.750155 0.000000\n1.584123 4.750155 0.000000\n0.000000 0.000000 4.212462\nHf Co\n2 2\ndirect\n0.860002 0.139998 0.750000 Hf\n0.139998 0.860002 0.250000 Hf\n0.586255 0.413745 0.750000 Co\n0.413745 0.586255 0.250000 Co\n",
"nsites": 4,
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],
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"density": 12.437685344140995,
"density_atomic": 0.06309534491513388,
"volume": 63.396119085808664,
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"formula_full": "Hf2 Co2",
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"formula_anonymous": "AB",
"energy": -35.715574,
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"updated_at": "2021-11-28T01:38:04.922000Z",
"spacegroup": 63
},
{
"id": "mp-1096541",
"created_at": "2022-09-04T14:47:19.326802Z",
"structure_string": "Li1 Sc2 Pd1\n1.0\n-5.583797 6.377756 8.429792\n5.583797 -6.377756 8.429792\n5.583797 6.377756 -8.429792\nLi Sc Pd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.289056 0.289056 Sc\n0.000000 0.710944 0.710944 Sc\n0.000000 0.500000 0.500000 Pd\n",
"nsites": 4,
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"elements": [
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"Sc",
"Pd"
],
"chemical_system": "Li-Pd-Sc",
"density": 0.28109559959334157,
"density_atomic": 0.0033310842739169033,
"volume": 1200.8102080517292,
"volume_molar": 180.78620247330994,
"formula_full": "Li1 Sc2 Pd1",
"formula_reduced": "LiSc2Pd",
"formula_anonymous": "ABC2",
"energy": -12.33460652,
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"updated_at": "2021-11-28T01:38:05.637000Z",
"spacegroup": 71
},
{
"id": "mp-706341",
"created_at": "2022-09-04T14:47:19.329589Z",
"structure_string": "Sr3 La7 Mn7 Fe3 O30\n1.0\n5.540728 0.000000 0.000000\n-0.106590 7.875248 0.000000\n-2.735921 -3.916174 13.973293\nSr La Mn Fe O\n3 7 7 3 30\ndirect\n0.497059 0.748196 0.996961 Sr\n0.898399 0.149040 0.798954 Sr\n0.300138 0.551826 0.602909 Sr\n0.496461 0.248029 0.996150 La\n0.703099 0.948949 0.402291 La\n0.898089 0.649408 0.800030 La\n0.096612 0.349555 0.198984 La\n0.301494 0.051072 0.603964 La\n0.697752 0.450019 0.401847 La\n0.097888 0.847144 0.195930 La\n0.998982 0.998700 0.999073 Mn\n0.397686 0.400614 0.799426 Mn\n0.800177 0.800206 0.601307 Mn\n0.997129 0.499633 0.998724 Mn\n0.198897 0.199488 0.400131 Mn\n0.398953 0.899621 0.800071 Mn\n0.798925 0.300658 0.600578 Mn\n0.599591 0.598573 0.198328 Fe\n0.200877 0.697733 0.401016 Fe\n0.597124 0.097774 0.198314 Fe\n0.231048 0.426314 0.913493 O\n0.986995 0.737905 0.976440 O\n0.637085 0.824549 0.708969 O\n0.720363 0.421254 0.892672 O\n0.680869 0.987509 0.914535 O\n0.408927 0.658947 0.816951 O\n0.387836 0.138093 0.777846 O\n0.032540 0.214939 0.506092 O\n0.113864 0.822798 0.688160 O\n0.077369 0.384870 0.710823 O\n0.169500 0.970840 0.893693 O\n0.809360 0.057086 0.615443 O\n0.785057 0.537547 0.574598 O\n0.435729 0.623884 0.312066 O\n0.517314 0.209666 0.484163 O\n0.481359 0.790355 0.509377 O\n0.568605 0.364620 0.690413 O\n0.212737 0.453166 0.419823 O\n0.181488 0.940439 0.373288 O\n0.841688 0.030009 0.113759 O\n0.922871 0.612873 0.289808 O\n0.878475 0.187354 0.313461 O\n0.965343 0.771989 0.488819 O\n0.610418 0.862529 0.225203 O\n0.588725 0.335365 0.174980 O\n0.311518 0.020508 0.091958 O\n0.270668 0.580641 0.112267 O\n0.363893 0.176274 0.290713 O\n0.012601 0.261728 0.024592 O\n0.778745 0.568678 0.091028 O\n",
"nsites": 50,
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"elements": [
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],
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"density": 6.174826033197563,
"density_atomic": 0.08200496901503933,
"volume": 609.7191499557817,
"volume_molar": 7.343629090202531,
"formula_full": "Sr3 La7 Mn7 Fe3 O30",
"formula_reduced": "Sr3La7Mn7(FeO10)3",
"formula_anonymous": "A3B3C7D7E30",
"energy": -418.15404416,
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},
{
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"formula_full": "Ti1 O2",
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},
{
"id": "mp-1215126",
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"updated_at": "2021-11-28T01:38:06.704000Z",
"spacegroup": 227
}
]
}