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{
"id": "mp-561525",
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{
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{
"id": "mp-622497",
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"structure_string": "V12 O20\n1.0\n5.189325 0.000000 0.000000\n0.000000 6.707614 -2.348142\n0.000000 0.021560 9.989527\nV O\n12 20\ndirect\n0.503523 0.909463 0.627696 V\n0.497535 0.410189 0.630514 V\n0.497535 0.089811 0.369486 V\n0.503523 0.590537 0.372304 V\n0.997181 0.591317 0.871790 V\n0.997181 0.908683 0.128210 V\n0.001011 0.409242 0.131139 V\n0.001011 0.090758 0.868861 V\n0.997848 0.998453 0.498773 V\n0.997848 0.501547 0.501227 V\n0.503064 0.998621 0.998793 V\n0.503064 0.501379 0.001207 V\n0.660542 0.525986 0.186064 O\n0.355384 0.033840 0.198794 O\n0.355384 0.466160 0.801206 O\n0.660542 0.974014 0.813936 O\n0.151713 0.866301 0.920799 O\n0.849637 0.140714 0.078854 O\n0.849637 0.359286 0.921146 O\n0.151713 0.633699 0.079201 O\n0.840130 0.523666 0.686294 O\n0.840130 0.976334 0.313706 O\n0.142712 0.035959 0.698495 O\n0.142712 0.464041 0.301505 O\n0.295999 0.250000 0.000000 O\n0.688867 0.750000 0.000000 O\n0.649697 0.359641 0.421287 O\n0.348981 0.863928 0.420061 O\n0.348981 0.636072 0.579939 O\n0.649697 0.140359 0.578713 O\n0.204024 0.250000 0.500000 O\n0.813191 0.750000 0.500000 O\n",
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{
"id": "mp-1824",
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"structure_string": "Nd1 Ni5\n1.0\n2.479316 -4.294302 0.000000\n2.479316 4.294302 0.000000\n0.000000 0.000000 3.940742\nNd Ni\n1 5\ndirect\n0.000000 0.000000 0.000000 Nd\n0.666667 0.333333 0.000000 Ni\n0.333333 0.666667 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
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"updated_at": "2021-11-28T01:35:43.907000Z",
"spacegroup": 191
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{
"id": "mp-12406",
"created_at": "2022-09-04T14:42:29.422885Z",
"structure_string": "U2 S6\n1.0\n3.922453 0.000000 0.000000\n0.000000 5.417401 0.000000\n0.000000 1.207824 9.535027\nU S\n2 6\ndirect\n0.250000 0.719426 0.137022 U\n0.750000 0.280574 0.862978 U\n0.250000 0.128569 0.689309 S\n0.750000 0.871431 0.310691 S\n0.750000 0.489788 0.310717 S\n0.250000 0.510212 0.689283 S\n0.750000 0.764255 0.936042 S\n0.250000 0.235745 0.063958 S\n",
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},
{
"id": "mp-30066",
"created_at": "2022-09-04T14:42:21.502316Z",
"structure_string": "Sb7 Pd20\n1.0\n5.079786 -5.963255 0.000000\n5.079786 5.963255 0.000000\n-1.920588 0.000000 7.594470\nSb Pd\n7 20\ndirect\n0.000000 0.000000 0.000000 Sb\n0.454843 0.877295 0.725069 Sb\n0.877295 0.725069 0.454843 Sb\n0.725069 0.454843 0.877295 Sb\n0.545157 0.122705 0.274931 Sb\n0.122705 0.274931 0.545157 Sb\n0.274931 0.545157 0.122705 Sb\n0.377046 0.377046 0.377046 Pd\n0.622954 0.622954 0.622954 Pd\n0.000892 0.339496 0.224812 Pd\n0.339496 0.224812 0.000892 Pd\n0.224812 0.000891 0.339496 Pd\n0.999108 0.660504 0.775188 Pd\n0.660504 0.775188 0.999109 Pd\n0.775188 0.999109 0.660504 Pd\n0.688622 0.144424 0.988133 Pd\n0.144424 0.988133 0.688622 Pd\n0.988133 0.688622 0.144424 Pd\n0.311378 0.855576 0.011867 Pd\n0.855576 0.011867 0.311378 Pd\n0.011867 0.311378 0.855576 Pd\n0.207275 0.664028 0.476920 Pd\n0.664028 0.476920 0.207275 Pd\n0.476920 0.207275 0.664028 Pd\n0.792725 0.335972 0.523080 Pd\n0.335972 0.523080 0.792725 Pd\n0.523080 0.792725 0.335972 Pd\n",
"nsites": 27,
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"elements": [
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],
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"density": 10.7575658879081,
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"volume": 460.1042706286825,
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"formula_full": "Sb7 Pd20",
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{
"id": "mp-541741",
"created_at": "2022-09-04T14:42:21.491157Z",
"structure_string": "Mn12 Sb12 O42\n1.0\n3.666832 -6.351139 0.000000\n3.666832 6.351139 0.000000\n0.000000 0.000000 17.551712\nMn Sb O\n12 12 42\ndirect\n0.190129 0.190129 0.500000 Mn\n0.809871 0.000000 0.833333 Mn\n0.363771 0.488064 0.335444 Mn\n0.636229 0.124293 0.997889 Mn\n0.867978 0.000000 0.333333 Mn\n0.488064 0.363771 0.664556 Mn\n0.124293 0.636229 0.002111 Mn\n0.132022 0.132022 0.000000 Mn\n0.000000 0.809871 0.166667 Mn\n0.511936 0.875707 0.668778 Mn\n0.000000 0.867978 0.666667 Mn\n0.875707 0.511936 0.331222 Mn\n0.500222 0.837728 0.170992 Sb\n0.162272 0.662494 0.504325 Sb\n0.837728 0.500222 0.829008 Sb\n0.337506 0.499778 0.837658 Sb\n0.310723 0.000000 0.333333 Sb\n0.334173 0.000000 0.833333 Sb\n0.689277 0.689277 0.000000 Sb\n0.662494 0.162272 0.495675 Sb\n0.000000 0.334173 0.166667 Sb\n0.499778 0.337506 0.162342 Sb\n0.000000 0.310723 0.666667 Sb\n0.665827 0.665827 0.500000 Sb\n0.968152 0.770458 0.531410 O\n0.566289 0.826919 0.062715 O\n0.058758 0.370679 0.279740 O\n0.407161 0.562048 0.947416 O\n0.031848 0.802306 0.801923 O\n0.035579 0.851298 0.279139 O\n0.173081 0.739370 0.396048 O\n0.311920 0.941242 0.946407 O\n0.197037 0.645210 0.142360 O\n0.184281 0.148702 0.387527 O\n0.551826 0.354790 0.524307 O\n0.370679 0.058758 0.720260 O\n0.448174 0.802963 0.809026 O\n0.688080 0.629321 0.386926 O\n0.739370 0.173081 0.603952 O\n0.556504 0.613145 0.203384 O\n0.802306 0.031848 0.198077 O\n0.941242 0.311920 0.053593 O\n0.845113 0.437952 0.719250 O\n0.260630 0.433711 0.729382 O\n0.197694 0.229542 0.135257 O\n0.770458 0.968152 0.468590 O\n0.802963 0.448174 0.190974 O\n0.592839 0.154887 0.385917 O\n0.645210 0.197037 0.857640 O\n0.154887 0.592839 0.614083 O\n0.433711 0.260630 0.270618 O\n0.815719 0.964421 0.945806 O\n0.613145 0.556504 0.796616 O\n0.386855 0.943359 0.536718 O\n0.943359 0.386855 0.463282 O\n0.229542 0.197694 0.864743 O\n0.056641 0.443496 0.870051 O\n0.443496 0.056641 0.129949 O\n0.826919 0.566289 0.937285 O\n0.148702 0.184281 0.612473 O\n0.629321 0.688080 0.613074 O\n0.851298 0.035579 0.720861 O\n0.354790 0.551826 0.475693 O\n0.562048 0.407161 0.052584 O\n0.964421 0.815719 0.054194 O\n0.437952 0.845113 0.280750 O\n",
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"formula_full": "Mn12 Sb12 O42",
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{
"id": "mp-643047",
"created_at": "2022-09-04T14:42:21.492771Z",
"structure_string": "Ba3 H12 Ir2\n1.0\n2.767307 -4.793116 0.000000\n2.767307 4.793116 0.000000\n0.000000 0.000000 8.938218\nBa H Ir\n3 12 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.357397 Ba\n0.333333 0.666667 0.642603 Ba\n0.187394 0.812606 0.348584 H\n0.625212 0.812606 0.348584 H\n0.187394 0.374788 0.348584 H\n0.812606 0.187394 0.651416 H\n0.374788 0.187394 0.651416 H\n0.812606 0.625212 0.651416 H\n0.527415 0.054830 0.872335 H\n0.527415 0.472585 0.872335 H\n0.945170 0.472585 0.872335 H\n0.472585 0.945170 0.127665 H\n0.472585 0.527415 0.127665 H\n0.054830 0.527415 0.127665 H\n0.666667 0.333333 0.758991 Ir\n0.333333 0.666667 0.241009 Ir\n",
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{
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"structure_string": "Na8 Te4 S12\n1.0\n12.366417 0.000000 0.000000\n0.000000 5.859269 0.000000\n0.000000 0.315826 8.513999\nNa Te S\n8 4 12\ndirect\n0.760203 0.260050 0.124334 Na\n0.260203 0.739950 0.375666 Na\n0.239797 0.739950 0.875666 Na\n0.739797 0.260050 0.624334 Na\n0.916650 0.754143 0.364226 Na\n0.416650 0.245857 0.135774 Na\n0.083350 0.245857 0.635774 Na\n0.583350 0.754143 0.864226 Na\n0.088002 0.291674 0.184905 Te\n0.588002 0.708326 0.315095 Te\n0.911998 0.708326 0.815095 Te\n0.411998 0.291674 0.684905 Te\n0.093081 0.694775 0.139014 S\n0.593081 0.305225 0.360986 S\n0.906919 0.305225 0.860986 S\n0.406919 0.694775 0.639014 S\n0.233576 0.238774 0.368381 S\n0.733576 0.761226 0.131619 S\n0.766424 0.761226 0.631619 S\n0.266424 0.238774 0.868381 S\n0.935687 0.251764 0.352985 S\n0.435687 0.748236 0.147015 S\n0.064313 0.748236 0.647015 S\n0.564313 0.251764 0.852985 S\n",
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{
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"created_at": "2022-09-04T14:42:21.627336Z",
"structure_string": "Tb2 Se2\n1.0\n2.302836 -3.988630 0.000000\n2.302836 3.988630 0.000000\n0.000000 0.000000 7.264827\nTb Se\n2 2\ndirect\n0.666667 0.333333 0.495160 Tb\n0.333333 0.666667 0.995160 Tb\n0.666667 0.333333 0.879840 Se\n0.333333 0.666667 0.379840 Se\n",
"nsites": 4,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Se-Tb",
"density": 5.919768948487772,
"density_atomic": 0.029972154137941086,
"volume": 133.4572076998793,
"volume_molar": 20.092452255130727,
"formula_full": "Tb2 Se2",
"formula_reduced": "TbSe",
"formula_anonymous": "AB",
"energy": -22.15535912,
"energy_per_atom": -5.53883978,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.21135912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.1525124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:47.362000Z",
"spacegroup": 186
},
{
"id": "mp-568177",
"created_at": "2022-09-04T14:42:22.698118Z",
"structure_string": "Ca1 Al1 Si1 H1\n1.0\n2.071640 -3.588186 0.000000\n2.071640 3.588186 0.000000\n0.000000 0.000000 4.698226\nCa Al Si H\n1 1 1 1\ndirect\n0.000000 0.000000 0.000079 Ca\n0.666667 0.333333 0.542888 Al\n0.333333 0.666667 0.434108 Si\n0.666667 0.333333 0.916225 H\n",
"nsites": 4,
"nelements": 4,
"elements": [
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"Al",
"Si",
"H"
],
"chemical_system": "Al-Ca-H-Si",
"density": 2.2859077749437424,
"density_atomic": 0.057267319599590125,
"volume": 69.8478648549954,
"volume_molar": 10.515841848555983,
"formula_full": "Ca1 Al1 Si1 H1",
"formula_reduced": "CaAlSiH",
"formula_anonymous": "ABCD",
"energy": -16.23732258,
"energy_per_atom": -4.059330645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.12932258,
"band_gap": 0.3693999999999997,
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"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45.678000Z",
"spacegroup": 156
},
{
"id": "mp-1079667",
"created_at": "2022-09-04T14:42:22.247694Z",
"structure_string": "Tm4 Co2 Ge4\n1.0\n2.097126 5.109391 0.000000\n-2.097126 5.109391 0.000000\n0.000000 4.636803 8.830131\nTm Co Ge\n4 2 4\ndirect\n0.184178 0.184178 0.889127 Tm\n0.815822 0.815822 0.110873 Tm\n0.005676 0.005676 0.666744 Tm\n0.994324 0.994324 0.333256 Tm\n0.270984 0.270984 0.352619 Co\n0.729016 0.729016 0.647381 Co\n0.485022 0.485022 0.875353 Ge\n0.514978 0.514978 0.124647 Ge\n0.345331 0.345331 0.565682 Ge\n0.654669 0.654669 0.434318 Ge\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Co",
"Ge"
],
"chemical_system": "Co-Ge-Tm",
"density": 9.513776961786524,
"density_atomic": 0.05284564395614388,
"volume": 189.2303556429156,
"volume_molar": 11.39571837746498,
"formula_full": "Tm4 Co2 Ge4",
"formula_reduced": "Tm2CoGe2",
"formula_anonymous": "AB2C2",
"energy": -58.13639221,
"energy_per_atom": -5.813639221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -58.13639221,
"band_gap": 0.0,
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"total_magnetization": 0.000301,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:48.234000Z",
"spacegroup": 12
}
]
}