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{
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"results": [
{
"id": "mp-769005",
"created_at": "2022-09-04T14:44:10.100194Z",
"structure_string": "Ba8 Y4 Cl28\n1.0\n14.303654 0.000000 0.000000\n0.000000 7.687991 0.000000\n0.000000 2.027155 11.938347\nBa Y Cl\n8 4 28\ndirect\n0.565626 0.328289 0.170556 Ba\n0.878604 0.194633 0.209243 Ba\n0.378604 0.805367 0.290757 Ba\n0.065626 0.671711 0.329444 Ba\n0.934374 0.328289 0.670556 Ba\n0.621396 0.194633 0.709243 Ba\n0.121396 0.805367 0.790757 Ba\n0.434374 0.671711 0.829444 Ba\n0.206416 0.162768 0.015205 Y\n0.706416 0.837232 0.484795 Y\n0.293584 0.162768 0.515205 Y\n0.793584 0.837232 0.984795 Y\n0.188298 0.827101 0.113311 Cl\n0.374294 0.151546 0.108497 Cl\n0.435234 0.635381 0.092023 Cl\n0.942321 0.858449 0.114454 Cl\n0.090189 0.321279 0.140334 Cl\n0.702998 0.998541 0.137802 Cl\n0.756515 0.525690 0.115586 Cl\n0.256515 0.474310 0.384414 Cl\n0.202998 0.001459 0.362198 Cl\n0.590189 0.678721 0.359666 Cl\n0.442321 0.141551 0.385546 Cl\n0.935234 0.364619 0.407977 Cl\n0.874294 0.848454 0.391503 Cl\n0.688298 0.172899 0.386689 Cl\n0.311702 0.827101 0.613311 Cl\n0.125706 0.151546 0.608497 Cl\n0.064766 0.635381 0.592023 Cl\n0.557679 0.858449 0.614454 Cl\n0.409811 0.321279 0.640334 Cl\n0.797002 0.998541 0.637802 Cl\n0.743485 0.525690 0.615586 Cl\n0.243485 0.474310 0.884414 Cl\n0.297002 0.001459 0.862198 Cl\n0.909811 0.678721 0.859666 Cl\n0.057679 0.141551 0.885546 Cl\n0.564766 0.364619 0.907977 Cl\n0.625706 0.848454 0.891503 Cl\n0.811702 0.172899 0.886689 Cl\n",
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"formula_full": "Ba8 Y4 Cl28",
"formula_reduced": "Ba2YCl7",
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"updated_at": "2021-11-28T01:36:36.432000Z",
"spacegroup": 14
},
{
"id": "mp-697075",
"created_at": "2022-09-04T14:44:10.101259Z",
"structure_string": "Ti12 Zn12 N4\n1.0\n0.000000 5.756802 5.756802\n5.756802 0.000000 5.756802\n5.756802 5.756802 0.000000\nTi Zn N\n12 12 4\ndirect\n0.821453 0.821453 0.178547 Ti\n0.178547 0.178547 0.821453 Ti\n0.821453 0.178547 0.821453 Ti\n0.178547 0.821453 0.178547 Ti\n0.178547 0.821453 0.821453 Ti\n0.821453 0.178547 0.178547 Ti\n0.428547 0.428547 0.071453 Ti\n0.071453 0.071453 0.428547 Ti\n0.428547 0.071453 0.428547 Ti\n0.071453 0.428547 0.071453 Ti\n0.071453 0.428547 0.428547 Ti\n0.428547 0.071453 0.071453 Ti\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.755478 0.414841 0.414841 Zn\n0.414841 0.755478 0.414841 Zn\n0.414841 0.414841 0.755478 Zn\n0.414841 0.414841 0.414841 Zn\n0.494522 0.835159 0.835159 Zn\n0.835159 0.494522 0.835159 Zn\n0.835159 0.835159 0.494522 Zn\n0.835159 0.835159 0.835159 Zn\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
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"elements": [
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"Zn",
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],
"chemical_system": "N-Ti-Zn",
"density": 6.159360686415235,
"density_atomic": 0.07338108992875714,
"volume": 381.56969359795715,
"volume_molar": 8.20666573070346,
"formula_full": "Ti12 Zn12 N4",
"formula_reduced": "Ti3Zn3N",
"formula_anonymous": "AB3C3",
"energy": -164.68123261,
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"updated_at": "2021-11-28T01:36:27.469000Z",
"spacegroup": 227
},
{
"id": "mp-6632",
"created_at": "2022-09-04T14:44:10.105815Z",
"structure_string": "Ca5 B3 O9 F1\n1.0\n8.116282 4.099035 0.000000\n-8.116282 4.099035 0.000000\n0.000000 0.665821 3.509739\nCa B O F\n5 3 9 1\ndirect\n0.738021 0.382316 0.996046 Ca\n0.065157 0.301492 0.652148 Ca\n0.301492 0.065157 0.652148 Ca\n0.382316 0.738021 0.996046 Ca\n0.793057 0.793057 0.363255 Ca\n0.680389 0.073223 0.406810 B\n0.440521 0.440521 0.035676 B\n0.073223 0.680389 0.406810 B\n0.612469 0.612469 0.948864 O\n0.593643 0.885050 0.421226 O\n0.280048 0.428170 0.079867 O\n0.858647 0.205200 0.205494 O\n0.428170 0.280048 0.079867 O\n0.205200 0.858647 0.205494 O\n0.592219 0.136992 0.590033 O\n0.136992 0.592219 0.590033 O\n0.885050 0.593643 0.421226 O\n0.999786 0.999786 0.751355 F\n",
"nsites": 18,
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"elements": [
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"O",
"F"
],
"chemical_system": "B-Ca-F-O",
"density": 2.814484586562572,
"density_atomic": 0.07707773305962559,
"volume": 233.53048001652573,
"volume_molar": 7.813074568943807,
"formula_full": "Ca5 B3 O9 F1",
"formula_reduced": "Ca5B3O9F",
"formula_anonymous": "AB3C5D9",
"energy": -137.34004607,
"energy_per_atom": -7.630002559444445,
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"total_magnetization": 9.6e-06,
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"updated_at": "2021-11-28T01:36:31.072000Z",
"spacegroup": 8
},
{
"id": "mp-1078391",
"created_at": "2022-09-04T14:44:10.110119Z",
"structure_string": "Ca1 Zn1 C2 O6\n1.0\n5.622344 -2.433015 0.000000\n5.622344 2.433015 0.000000\n4.569480 0.000000 4.080461\nCa Zn C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Zn\n0.242541 0.242541 0.242541 C\n0.757459 0.757459 0.757459 C\n0.494747 0.964090 0.273567 O\n0.964090 0.273567 0.494747 O\n0.273567 0.494747 0.964090 O\n0.505253 0.035910 0.726433 O\n0.035910 0.726433 0.505253 O\n0.726433 0.505253 0.035910 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ca",
"Zn",
"C",
"O"
],
"chemical_system": "C-Ca-O-Zn",
"density": 3.354312034828785,
"density_atomic": 0.08957742466538053,
"volume": 111.63527012922435,
"volume_molar": 6.7228331049881245,
"formula_full": "Ca1 Zn1 C2 O6",
"formula_reduced": "CaZn(CO3)2",
"formula_anonymous": "ABC2D6",
"energy": -73.94953847,
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"energy_above_hull": null,
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"total_magnetization": 2.93e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:36.438000Z",
"spacegroup": 148
},
{
"id": "mp-631473",
"created_at": "2022-09-04T14:44:13.324611Z",
"structure_string": "K1 Ti2 Bi1\n1.0\n0.000000 3.569993 3.569993\n3.569993 0.000000 3.569993\n3.569993 3.569993 0.000000\nK Ti Bi\n1 2 1\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Ti\n0.250000 0.250000 0.250000 Ti\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 4,
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"elements": [
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"Ti",
"Bi"
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"chemical_system": "Bi-K-Ti",
"density": 6.273919226354933,
"density_atomic": 0.04395698554595163,
"volume": 90.9980507152496,
"volume_molar": 13.700076757321295,
"formula_full": "K1 Ti2 Bi1",
"formula_reduced": "KTi2Bi",
"formula_anonymous": "ABC2",
"energy": -17.86103155,
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},
{
"id": "mp-5938",
"created_at": "2022-09-04T14:44:13.333600Z",
"structure_string": "Sr1 Cu2 O3\n1.0\n1.987480 -5.791010 0.000000\n1.987480 5.791010 0.000000\n0.000000 0.000000 3.559786\nSr Cu O\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Sr\n0.665078 0.334922 0.000000 Cu\n0.334922 0.665078 0.000000 Cu\n0.170232 0.829768 0.000000 O\n0.829768 0.170232 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
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"elements": [
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"Cu",
"O"
],
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"density": 5.323718264637621,
"density_atomic": 0.07322177997042367,
"volume": 81.94283179709053,
"volume_molar": 8.224521122584715,
"formula_full": "Sr1 Cu2 O3",
"formula_reduced": "SrCu2O3",
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"energy": -34.8199572,
"energy_per_atom": -5.8033262,
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"updated_at": "2021-11-28T01:36:28.648000Z",
"spacegroup": 65
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{
"id": "mp-550893",
"created_at": "2022-09-04T14:44:14.200229Z",
"structure_string": "Hf1 O2\n1.0\n0.000000 2.537784 2.537784\n2.537784 0.000000 2.537784\n2.537784 2.537784 0.000000\nHf O\n1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n",
"nsites": 3,
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"elements": [
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"density": 10.692619907251203,
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"volume": 32.68842234303341,
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"formula_full": "Hf1 O2",
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"formula_anonymous": "AB2",
"energy": -31.64635965,
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"updated_at": "2021-11-28T01:36:42.651000Z",
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{
"id": "mp-23299",
"created_at": "2022-09-04T14:44:13.346996Z",
"structure_string": "Rb1 Cl1\n1.0\n3.996379 0.000000 0.000000\n0.000000 3.996379 0.000000\n0.000000 0.000000 3.996379\nRb Cl\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Cl\n",
"nsites": 2,
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"volume": 63.82634929221475,
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"updated_at": "2021-11-28T01:36:21.580000Z",
"spacegroup": 221
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{
"id": "mp-4618",
"created_at": "2022-09-04T14:44:14.204505Z",
"structure_string": "Rb8 Se4 O16\n1.0\n6.322233 0.000000 0.000000\n0.000000 8.157376 0.000000\n0.000000 0.000000 11.056103\nRb Se O\n8 4 16\ndirect\n0.250000 0.000688 0.295461 Rb\n0.750000 0.999312 0.704539 Rb\n0.250000 0.500688 0.204539 Rb\n0.750000 0.499312 0.795461 Rb\n0.250000 0.327491 0.581294 Rb\n0.750000 0.672509 0.418706 Rb\n0.250000 0.827491 0.918706 Rb\n0.750000 0.172509 0.081294 Rb\n0.250000 0.775092 0.582712 Se\n0.750000 0.224908 0.417288 Se\n0.250000 0.275092 0.917288 Se\n0.750000 0.724908 0.082712 Se\n0.532818 0.289134 0.343514 O\n0.032818 0.710866 0.656486 O\n0.967182 0.789134 0.156486 O\n0.467182 0.210866 0.843514 O\n0.467182 0.710866 0.656486 O\n0.967182 0.289134 0.343514 O\n0.032818 0.210866 0.843514 O\n0.532818 0.789134 0.156486 O\n0.250000 0.691028 0.443400 O\n0.750000 0.308972 0.556600 O\n0.250000 0.191028 0.056600 O\n0.750000 0.808972 0.943400 O\n0.750000 0.520523 0.073926 O\n0.250000 0.479477 0.926074 O\n0.750000 0.020523 0.426074 O\n0.250000 0.979477 0.573926 O\n",
"nsites": 28,
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"density": 3.656519906982714,
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"volume": 570.1945397258313,
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"formula_full": "Rb8 Se4 O16",
"formula_reduced": "Rb2SeO4",
"formula_anonymous": "AB2C4",
"energy": -151.46703258,
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"updated_at": "2021-11-28T01:36:32.666000Z",
"spacegroup": 62
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{
"id": "mp-21859",
"created_at": "2022-09-04T14:44:13.430556Z",
"structure_string": "Cu2 As4\n1.0\n3.820723 0.000000 0.000000\n0.000000 4.805974 0.000000\n0.000000 0.000000 5.960606\nCu As\n2 4\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.500000 0.294026 0.874616 As\n0.500000 0.705974 0.125384 As\n0.000000 0.794026 0.625384 As\n0.000000 0.205974 0.374616 As\n",
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"formula_full": "Cu2 As4",
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{
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"elements": [
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],
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"updated_at": "2021-11-28T01:36:28.161000Z",
"spacegroup": 14
},
{
"id": "mp-756048",
"created_at": "2022-09-04T14:44:10.102769Z",
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}
]
}