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{
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"results": [
{
"id": "mp-1199745",
"created_at": "2022-09-04T14:41:03.193545Z",
"structure_string": "Ca4 Cd2 Br12 O24\n1.0\n4.641206 6.867770 0.000000\n-4.641206 6.867770 0.000000\n0.000000 5.309285 13.787243\nCa Cd Br O\n4 2 12 24\ndirect\n0.865681 0.376427 0.966778 Ca\n0.623573 0.134319 0.533222 Ca\n0.134319 0.623573 0.033222 Ca\n0.376427 0.865681 0.466778 Ca\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.159679 0.033433 0.114422 Br\n0.966567 0.840321 0.385578 Br\n0.840321 0.966567 0.885578 Br\n0.033433 0.159679 0.614422 Br\n0.530832 0.772901 0.861536 Br\n0.227099 0.469168 0.638464 Br\n0.469168 0.227099 0.138464 Br\n0.772901 0.530832 0.361536 Br\n0.630150 0.673884 0.120286 Br\n0.326116 0.369850 0.379714 Br\n0.369850 0.326116 0.879714 Br\n0.673884 0.630150 0.620286 Br\n0.748390 0.643324 0.869191 O\n0.356676 0.251610 0.630809 O\n0.251610 0.356676 0.130809 O\n0.643324 0.748390 0.369191 O\n0.125799 0.163472 0.854199 O\n0.836528 0.874201 0.645801 O\n0.874201 0.836528 0.145801 O\n0.163472 0.125799 0.354199 O\n0.809995 0.000115 0.143239 O\n0.999885 0.190005 0.356761 O\n0.190005 0.999885 0.856761 O\n0.000115 0.809995 0.643239 O\n0.857234 0.558372 0.068692 O\n0.441628 0.142766 0.431308 O\n0.142766 0.441628 0.931308 O\n0.558372 0.857234 0.568692 O\n0.794056 0.185630 0.903777 O\n0.814370 0.205944 0.596223 O\n0.205944 0.814370 0.096223 O\n0.185630 0.794056 0.403777 O\n0.604798 0.357161 0.083235 O\n0.642839 0.395202 0.416765 O\n0.395202 0.642839 0.916765 O\n0.357161 0.604798 0.583235 O\n",
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"formula_full": "Ca4 Cd2 Br12 O24",
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"spacegroup": 15
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{
"id": "mp-863033",
"created_at": "2022-09-04T14:40:10.882265Z",
"structure_string": "Rb8 P4 Pb2 Se16\n1.0\n-4.764709 5.308439 9.696347\n4.764709 -5.308439 9.696347\n4.764709 5.308439 -9.696347\nRb P Pb Se\n8 4 2 16\ndirect\n0.413558 0.298079 0.884521 Rb\n0.586442 0.701921 0.115479 Rb\n0.913558 0.529037 0.615479 Rb\n0.086442 0.470963 0.384521 Rb\n0.485758 0.235758 0.250000 Rb\n0.014242 0.764242 0.250000 Rb\n0.514242 0.764242 0.750000 Rb\n0.985758 0.235758 0.750000 Rb\n0.874310 0.075983 0.201674 P\n0.125690 0.924017 0.798326 P\n0.374310 0.672636 0.298326 P\n0.625690 0.327364 0.701674 P\n0.250000 0.000000 0.250000 Pb\n0.750000 0.000000 0.750000 Pb\n0.237149 0.982313 0.745164 Se\n0.762851 0.017687 0.254836 Se\n0.737149 0.491986 0.754836 Se\n0.262851 0.508014 0.245164 Se\n0.245671 0.784447 0.880952 Se\n0.096505 0.215553 0.461224 Se\n0.403495 0.364719 0.619048 Se\n0.254329 0.635281 0.038776 Se\n0.754329 0.215553 0.119048 Se\n0.903495 0.784447 0.538776 Se\n0.596505 0.635281 0.380952 Se\n0.745671 0.364719 0.961224 Se\n0.395473 0.924890 0.529417 Se\n0.604527 0.075110 0.470583 Se\n0.895473 0.866056 0.970583 Se\n0.104527 0.133944 0.029417 Se\n",
"nsites": 30,
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"elements": [
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],
"chemical_system": "P-Pb-Rb-Se",
"density": 4.207010464658761,
"density_atomic": 0.030580874571321328,
"volume": 981.0052989175767,
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"formula_full": "Rb8 P4 Pb2 Se16",
"formula_reduced": "Rb4P2PbSe8",
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"energy": -122.24151557,
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"spacegroup": 72
},
{
"id": "mp-1219014",
"created_at": "2022-09-04T14:42:11.436144Z",
"structure_string": "Sm1 Ga3 Cu1\n1.0\n-2.077462 2.077462 5.335186\n2.077462 -2.077462 5.335186\n2.077462 2.077462 -5.335186\nSm Ga Cu\n1 3 1\ndirect\n0.000000 0.000000 0.000000 Sm\n0.615652 0.615652 0.000000 Ga\n0.384348 0.384348 0.000000 Ga\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Cu\n",
"nsites": 5,
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"elements": [
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"density": 7.627649478748553,
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"formula_full": "Sm1 Ga3 Cu1",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:35:40.318000Z",
"spacegroup": 119
},
{
"id": "mp-1245588",
"created_at": "2022-09-04T14:43:18.547952Z",
"structure_string": "Na2 In2 N2\n1.0\n3.509769 0.000000 0.000000\n-1.754885 3.044560 0.000000\n0.000000 0.000000 10.880241\nNa In N\n2 2 2\ndirect\n0.667122 0.334243 0.738769 Na\n0.332878 0.665757 0.238769 Na\n0.998766 0.997531 0.511990 In\n0.001234 0.002469 0.011990 In\n0.331498 0.662996 0.593881 N\n0.668502 0.337004 0.093881 N\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.05160712484795465,
"volume": 116.2630163504991,
"volume_molar": 11.669204160748118,
"formula_full": "Na2 In2 N2",
"formula_reduced": "NaInN",
"formula_anonymous": "ABC",
"energy": -24.44916047,
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"updated_at": "2021-11-28T01:36:09.782000Z",
"spacegroup": 186
},
{
"id": "mp-568403",
"created_at": "2022-09-04T14:48:13.662919Z",
"structure_string": "Cs4 Sn2 As4 Se18\n1.0\n18.197094 0.000000 0.000000\n0.000000 7.429093 0.000000\n0.000000 3.407892 7.237311\nCs Sn As Se\n4 2 4 18\ndirect\n0.063467 0.692273 0.242187 Cs\n0.791669 0.085099 0.483210 Cs\n0.563467 0.307727 0.757813 Cs\n0.291669 0.914901 0.516790 Cs\n0.667949 0.677288 0.118374 Sn\n0.167949 0.322712 0.881626 Sn\n0.354653 0.190881 0.935970 As\n0.953591 0.361765 0.840631 As\n0.453591 0.638235 0.159369 As\n0.854653 0.809119 0.064030 As\n0.118406 0.701451 0.792311 Se\n0.753433 0.027408 0.005720 Se\n0.106136 0.187480 0.227612 Se\n0.292864 0.432833 0.010129 Se\n0.851385 0.624549 0.412434 Se\n0.995403 0.707951 0.689582 Se\n0.223696 0.397317 0.535988 Se\n0.351385 0.375451 0.587566 Se\n0.792864 0.567167 0.989871 Se\n0.048006 0.199323 0.756203 Se\n0.253433 0.972592 0.994280 Se\n0.478543 0.744474 0.827119 Se\n0.495403 0.292049 0.310418 Se\n0.723696 0.602683 0.464012 Se\n0.606136 0.812520 0.772388 Se\n0.548006 0.800677 0.243797 Se\n0.618406 0.298549 0.207689 Se\n0.978543 0.255526 0.172881 Se\n",
"nsites": 28,
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"elements": [
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],
"chemical_system": "As-Cs-Se-Sn",
"density": 4.226051713368852,
"density_atomic": 0.028618242695978707,
"volume": 978.3969021946417,
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"formula_full": "Cs4 Sn2 As4 Se18",
"formula_reduced": "Cs2SnAs2Se9",
"formula_anonymous": "AB2C2D9",
"energy": -114.09709702,
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"updated_at": "2021-11-28T01:38:33.035000Z",
"spacegroup": 4
},
{
"id": "mp-1215632",
"created_at": "2022-09-04T14:41:18.883588Z",
"structure_string": "Yb1 Te4 Pb3\n1.0\n2.306914 7.661109 0.000000\n-2.306914 7.661109 0.000000\n0.000000 1.404970 7.874109\nYb Te Pb\n1 4 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.621116 0.621116 0.120737 Te\n0.877027 0.877027 0.368770 Te\n0.122973 0.122973 0.631230 Te\n0.378884 0.378884 0.879263 Te\n0.249975 0.249975 0.249656 Pb\n0.500000 0.500000 0.500000 Pb\n0.750025 0.750025 0.750344 Pb\n",
"nsites": 8,
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"elements": [
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"Te",
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],
"chemical_system": "Pb-Te-Yb",
"density": 7.786072737202009,
"density_atomic": 0.028743226878705796,
"volume": 278.3264396081687,
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"formula_full": "Yb1 Te4 Pb3",
"formula_reduced": "YbTe4Pb3",
"formula_anonymous": "AB3C4",
"energy": -32.59920898,
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"updated_at": "2021-11-28T01:35:15.973000Z",
"spacegroup": 12
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{
"id": "mp-1182162",
"created_at": "2022-09-04T14:45:56.577451Z",
"structure_string": "Ba2 Cd2 Cl8 O8\n1.0\n7.171624 0.000000 0.000000\n-1.629618 8.608228 0.000000\n-1.951551 -2.542344 8.202824\nBa Cd Cl O\n2 2 8 8\ndirect\n0.759051 0.239290 0.238792 Ba\n0.240949 0.760710 0.761208 Ba\n0.254854 0.427884 0.076660 Cd\n0.745146 0.572116 0.923340 Cd\n0.859192 0.300133 0.935585 Cl\n0.140808 0.699867 0.064415 Cl\n0.649645 0.552841 0.198483 Cl\n0.350355 0.447159 0.801517 Cl\n0.184844 0.447789 0.362467 Cl\n0.815156 0.552211 0.637533 Cl\n0.318054 0.130973 0.035736 Cl\n0.681946 0.869027 0.964264 Cl\n0.924962 0.133887 0.581891 O\n0.075038 0.866113 0.418109 O\n0.084927 0.962343 0.337401 O\n0.915073 0.037657 0.662599 O\n0.480649 0.206894 0.495239 O\n0.519351 0.793106 0.504761 O\n0.537899 0.853036 0.394538 O\n0.462101 0.146964 0.605462 O\n",
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"formula_full": "Ba2 Cd2 Cl8 O8",
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},
{
"id": "mp-1188759",
"created_at": "2022-09-04T14:40:28.869857Z",
"structure_string": "Tm4 Ga12 Pd1\n1.0\n-4.302581 4.302581 4.302581\n4.302581 -4.302581 4.302581\n4.302581 4.302581 -4.302581\nTm Ga Pd\n4 12 1\ndirect\n0.000000 0.000000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.500000 0.000000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.704027 0.704027 0.000000 Ga\n0.295973 0.000000 0.295973 Ga\n0.000000 0.295973 0.295973 Ga\n0.295973 0.295973 0.000000 Ga\n0.704027 0.000000 0.704027 Ga\n0.000000 0.704027 0.704027 Ga\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 17,
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"elements": [
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"density": 8.43730885150455,
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"volume": 318.60101608532153,
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"formula_full": "Tm4 Ga12 Pd1",
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"updated_at": "2021-11-28T01:34:57.496000Z",
"spacegroup": 229
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{
"id": "mp-1093981",
"created_at": "2022-09-04T14:45:25.636473Z",
"structure_string": "Zr2 Co1 Cu1\n1.0\n-4.876630 6.160056 8.458858\n4.876630 -6.160056 8.458858\n4.876630 6.160056 -8.458858\nZr Co Cu\n2 1 1\ndirect\n0.000000 0.225877 0.225877 Zr\n0.000000 0.774123 0.774123 Zr\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Cu\n",
"nsites": 4,
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"formula_full": "Zr2 Co1 Cu1",
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{
"id": "mp-19961",
"created_at": "2022-09-04T14:41:33.352230Z",
"structure_string": "Ce1 In5 Co1\n1.0\n4.635989 0.000000 0.000000\n0.000000 4.635989 0.000000\n0.000000 0.000000 7.564124\nCe In Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.000000 In\n0.500000 0.000000 0.691482 In\n0.000000 0.500000 0.308518 In\n0.500000 0.000000 0.308518 In\n0.000000 0.500000 0.691482 In\n0.000000 0.000000 0.500000 Co\n",
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{
"id": "mp-734013",
"created_at": "2022-09-04T14:39:25.204492Z",
"structure_string": "Na4 Br4 O8\n1.0\n8.509115 0.000000 0.000000\n0.000000 5.663545 0.000000\n0.000000 2.000806 7.129759\nNa Br O\n4 4 8\ndirect\n0.674998 0.063818 0.969961 Na\n0.174998 0.936182 0.530039 Na\n0.325002 0.936182 0.030039 Na\n0.825002 0.063818 0.469961 Na\n0.492084 0.570292 0.742131 Br\n0.992084 0.429708 0.757869 Br\n0.507916 0.429708 0.257869 Br\n0.007916 0.570292 0.242131 Br\n0.836903 0.240757 0.723587 O\n0.336903 0.759243 0.776413 O\n0.163097 0.759243 0.276413 O\n0.663097 0.240757 0.223587 O\n0.935744 0.736539 0.684676 O\n0.435744 0.263461 0.815324 O\n0.064256 0.263461 0.315324 O\n0.564256 0.736539 0.184676 O\n",
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"elements": [
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"density": 2.607651302449052,
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"volume": 343.595604018246,
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"formula_full": "Na4 Br4 O8",
"formula_reduced": "NaBrO2",
"formula_anonymous": "ABC2",
"energy": -65.20704925,
"energy_per_atom": -4.075440578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.71104925,
"band_gap": 1.9825,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.322000Z",
"spacegroup": 14
},
{
"id": "mp-11147",
"created_at": "2022-09-04T14:39:49.999009Z",
"structure_string": "Na5 Cu1 S1 O2\n1.0\n4.577351 0.000000 0.000000\n0.000000 4.577351 0.000000\n0.000000 0.000000 8.207251\nNa Cu S O\n5 1 1 2\ndirect\n0.000000 0.000000 0.500000 Na\n0.000000 0.500000 0.739246 Na\n0.500000 0.000000 0.260754 Na\n0.000000 0.500000 0.260754 Na\n0.500000 0.000000 0.739246 Na\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 S\n0.000000 0.000000 0.220573 O\n0.000000 0.000000 0.779427 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Na",
"Cu",
"S",
"O"
],
"chemical_system": "Cu-Na-O-S",
"density": 2.3422848525138593,
"density_atomic": 0.05233790823981114,
"volume": 171.9594898359751,
"volume_molar": 11.506269475667013,
"formula_full": "Na5 Cu1 S1 O2",
"formula_reduced": "Na5CuSO2",
"formula_anonymous": "ABC2D5",
"energy": -36.67925995,
"energy_per_atom": -4.075473327777778,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.80225995,
"band_gap": 1.5205,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0192713,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:37.033000Z",
"spacegroup": 123
}
]
}