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{
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"results": [
{
"id": "mp-866943",
"created_at": "2022-09-04T14:44:19.743801Z",
"structure_string": "Ca8 Sn4 S16\n1.0\n8.014463 0.000000 0.000000\n0.000000 8.014463 0.000000\n0.000000 0.000000 11.544436\nCa Sn S\n8 4 16\ndirect\n0.262984 0.000000 0.250000 Ca\n0.737016 0.000000 0.750000 Ca\n0.000000 0.262984 0.500000 Ca\n0.000000 0.737016 0.000000 Ca\n0.244185 0.244185 0.875000 Ca\n0.755815 0.755815 0.375000 Ca\n0.755815 0.244185 0.125000 Ca\n0.244185 0.755815 0.625000 Ca\n0.256337 0.500000 0.250000 Sn\n0.743663 0.500000 0.750000 Sn\n0.500000 0.256337 0.500000 Sn\n0.500000 0.743663 0.000000 Sn\n0.036716 0.269053 0.253662 S\n0.963284 0.730947 0.753662 S\n0.730947 0.036716 0.503662 S\n0.269053 0.963284 0.003662 S\n0.963284 0.269053 0.746338 S\n0.036716 0.730947 0.246338 S\n0.269053 0.036716 0.496338 S\n0.730947 0.963284 0.996338 S\n0.494512 0.271827 0.274773 S\n0.505488 0.728173 0.774773 S\n0.728173 0.494512 0.524773 S\n0.271827 0.505488 0.024773 S\n0.505488 0.271827 0.725227 S\n0.494512 0.728173 0.225227 S\n0.271827 0.494512 0.475227 S\n0.728173 0.505488 0.975227 S\n",
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"volume": 741.5177936921814,
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"formula_full": "Ca8 Sn4 S16",
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{
"id": "mp-676712",
"created_at": "2022-09-04T14:39:48.588650Z",
"structure_string": "Re12 Se12 Cl12\n1.0\n5.941406 -7.278058 0.000000\n5.941406 7.278058 0.000000\n0.000000 0.000000 11.023337\nRe Se Cl\n12 12 12\ndirect\n0.376477 0.623523 0.250000 Re\n0.313354 0.816312 0.094154 Re\n0.390715 0.893947 0.319292 Re\n0.623523 0.376477 0.750000 Re\n0.609285 0.106053 0.819292 Re\n0.686646 0.183688 0.594154 Re\n0.816312 0.313354 0.905846 Re\n0.893947 0.390715 0.680708 Re\n0.879049 0.120951 0.750000 Re\n0.106053 0.609285 0.180708 Re\n0.183688 0.686646 0.405846 Re\n0.120951 0.879049 0.250000 Re\n0.294154 0.552706 0.034279 Se\n0.447294 0.705846 0.465721 Se\n0.323891 0.073802 0.166645 Se\n0.552706 0.294154 0.965721 Se\n0.705846 0.447294 0.534279 Se\n0.676109 0.926198 0.666645 Se\n0.926198 0.676109 0.333355 Se\n0.795728 0.052661 0.965373 Se\n0.947339 0.204272 0.534627 Se\n0.073802 0.323891 0.833355 Se\n0.052661 0.795728 0.034627 Se\n0.204272 0.947339 0.465373 Se\n0.461157 0.538843 0.750000 Cl\n0.433724 0.183553 0.668874 Cl\n0.407691 0.902531 0.889386 Cl\n0.538843 0.461157 0.250000 Cl\n0.592309 0.097469 0.389386 Cl\n0.566276 0.816447 0.168874 Cl\n0.816447 0.566276 0.831126 Cl\n0.902531 0.407691 0.110614 Cl\n0.955848 0.044151 0.250000 Cl\n0.097469 0.592309 0.610614 Cl\n0.044151 0.955848 0.750000 Cl\n0.183553 0.433724 0.331126 Cl\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Se",
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],
"chemical_system": "Cl-Re-Se",
"density": 6.283482226466428,
"density_atomic": 0.037761973032881105,
"volume": 953.3400166525495,
"volume_molar": 15.947632701173328,
"formula_full": "Re12 Se12 Cl12",
"formula_reduced": "ReSeCl",
"formula_anonymous": "ABC",
"energy": -246.74348716,
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"updated_at": "2021-11-28T01:34:24.936000Z",
"spacegroup": 20
},
{
"id": "mp-12541",
"created_at": "2022-09-04T14:40:00.360514Z",
"structure_string": "Ca16 Hg36\n1.0\n11.125389 0.000000 0.000000\n0.000000 11.125389 0.000000\n0.000000 0.000000 11.125389\nCa Hg\n16 36\ndirect\n0.808588 0.463826 0.191412 Ca\n0.463826 0.191412 0.808588 Ca\n0.536174 0.808588 0.808588 Ca\n0.865824 0.134176 0.865824 Ca\n0.191412 0.808588 0.463826 Ca\n0.134176 0.865824 0.865824 Ca\n0.808588 0.191412 0.463826 Ca\n0.536174 0.191412 0.191412 Ca\n0.191412 0.536174 0.191412 Ca\n0.134176 0.134176 0.134176 Ca\n0.191412 0.191412 0.536174 Ca\n0.808588 0.808588 0.536174 Ca\n0.808588 0.536174 0.808588 Ca\n0.191412 0.463826 0.808588 Ca\n0.463826 0.808588 0.191412 Ca\n0.865824 0.865824 0.134176 Ca\n0.840479 0.840479 0.840479 Hg\n0.000000 0.000000 0.361799 Hg\n0.323897 0.975029 0.676103 Hg\n0.323897 0.024971 0.323897 Hg\n0.840479 0.159521 0.159521 Hg\n0.604932 0.604932 0.604932 Hg\n0.638201 0.000000 0.000000 Hg\n0.604932 0.395068 0.395068 Hg\n0.676103 0.676103 0.024971 Hg\n0.159521 0.840479 0.159521 Hg\n0.500000 0.500000 0.852351 Hg\n0.315798 0.684202 0.684202 Hg\n0.684202 0.315798 0.684202 Hg\n0.500000 0.147649 0.500000 Hg\n0.975029 0.676103 0.323897 Hg\n0.000000 0.000000 0.638201 Hg\n0.315798 0.315798 0.315798 Hg\n0.024971 0.323897 0.323897 Hg\n0.395068 0.395068 0.604932 Hg\n0.323897 0.676103 0.975029 Hg\n0.500000 0.500000 0.147649 Hg\n0.684202 0.684202 0.315798 Hg\n0.676103 0.323897 0.975029 Hg\n0.500000 0.852351 0.500000 Hg\n0.159521 0.159521 0.840479 Hg\n0.000000 0.361799 0.000000 Hg\n0.975029 0.323897 0.676103 Hg\n0.147649 0.500000 0.500000 Hg\n0.395068 0.604932 0.395068 Hg\n0.676103 0.975029 0.323897 Hg\n0.676103 0.024971 0.676103 Hg\n0.852351 0.500000 0.500000 Hg\n0.000000 0.638201 0.000000 Hg\n0.024971 0.676103 0.676103 Hg\n0.323897 0.323897 0.024971 Hg\n0.361799 0.000000 0.000000 Hg\n",
"nsites": 52,
"nelements": 2,
"elements": [
"Ca",
"Hg"
],
"chemical_system": "Ca-Hg",
"density": 9.481203712926957,
"density_atomic": 0.037762238293616995,
"volume": 1377.0370176597723,
"volume_molar": 15.947520677072607,
"formula_full": "Ca16 Hg36",
"formula_reduced": "Ca4Hg9",
"formula_anonymous": "A4B9",
"energy": -63.85923688999999,
"energy_per_atom": -1.2280622478846153,
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"energy_uncorrected": -63.85923688999999,
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"updated_at": "2021-11-28T01:34:44.912000Z",
"spacegroup": 215
},
{
"id": "mp-1220879",
"created_at": "2022-09-04T14:46:15.417650Z",
"structure_string": "Na1 Sb1 Se2\n1.0\n7.187292 -2.077244 0.000000\n7.187292 2.077244 0.000000\n6.586935 0.000000 3.547450\nNa Sb Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Sb\n0.244554 0.244554 0.244554 Se\n0.755446 0.755446 0.755446 Se\n",
"nsites": 4,
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"elements": [
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"Sb",
"Se"
],
"chemical_system": "Na-Sb-Se",
"density": 4.744812573985268,
"density_atomic": 0.03776251493924123,
"volume": 105.92514842922623,
"volume_molar": 15.94740384661733,
"formula_full": "Na1 Sb1 Se2",
"formula_reduced": "NaSbSe2",
"formula_anonymous": "ABC2",
"energy": -15.90456194,
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"band_gap": 0.6374999999999997,
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"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.393000Z",
"spacegroup": 166
},
{
"id": "mp-1021720",
"created_at": "2022-09-04T14:42:29.054152Z",
"structure_string": "Ba2 Mg12 V2\n1.0\n5.261463 0.000000 0.000000\n0.000000 6.790788 0.000000\n0.000000 0.000000 11.858069\nBa Mg V\n2 12 2\ndirect\n0.500000 0.500000 0.167894 Ba\n0.500000 0.000000 0.667894 Ba\n0.000000 0.773785 0.073741 Mg\n0.000000 0.226215 0.073741 Mg\n0.000000 0.000000 0.333771 Mg\n0.500000 0.268724 0.415913 Mg\n0.500000 0.731276 0.415913 Mg\n0.500000 0.000000 0.166145 Mg\n0.000000 0.273785 0.573741 Mg\n0.000000 0.726215 0.573741 Mg\n0.000000 0.500000 0.833771 Mg\n0.500000 0.768724 0.915913 Mg\n0.500000 0.231276 0.915913 Mg\n0.500000 0.500000 0.666145 Mg\n0.000000 0.500000 0.352885 V\n0.000000 0.000000 0.852885 V\n",
"nsites": 16,
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"elements": [
"Ba",
"Mg",
"V"
],
"chemical_system": "Ba-Mg-V",
"density": 2.6188640416572233,
"density_atomic": 0.037764115422517563,
"volume": 423.68263683623053,
"volume_molar": 15.946727978723384,
"formula_full": "Ba2 Mg12 V2",
"formula_reduced": "BaMg6V",
"formula_anonymous": "ABC6",
"energy": -36.31516521,
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"updated_at": "2021-11-28T01:35:52.034000Z",
"spacegroup": 38
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{
"id": "mp-1111541",
"created_at": "2022-09-04T14:39:23.008179Z",
"structure_string": "Na2 Ag1 Au1 Cl6\n1.0\n0.000000 5.096697 5.096697\n5.096697 0.000000 5.096697\n5.096697 5.096697 0.000000\nNa Ag Au Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Au\n0.752087 0.247913 0.247913 Cl\n0.247913 0.247913 0.752087 Cl\n0.247913 0.752087 0.752087 Cl\n0.247913 0.752087 0.247913 Cl\n0.752087 0.247913 0.752087 Cl\n0.752087 0.752087 0.247913 Cl\n",
"nsites": 10,
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"elements": [
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"Ag",
"Au",
"Cl"
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"density": 3.5340401150496255,
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"volume": 264.78686758808516,
"volume_molar": 15.945837880149305,
"formula_full": "Na2 Ag1 Au1 Cl6",
"formula_reduced": "Na2AgAuCl6",
"formula_anonymous": "ABC2D6",
"energy": -31.48552765,
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{
"id": "mp-1212892",
"created_at": "2022-09-04T14:42:03.794856Z",
"structure_string": "Dy16 Cd4 Ir4\n1.0\n0.000000 6.823762 6.823762\n6.823762 0.000000 6.823762\n6.823762 6.823762 0.000000\nDy Cd Ir\n16 4 4\ndirect\n0.598955 0.598955 0.598955 Dy\n0.598955 0.598955 0.203135 Dy\n0.598955 0.203135 0.598955 Dy\n0.203135 0.598955 0.598955 Dy\n0.060748 0.439252 0.439252 Dy\n0.439252 0.060748 0.060748 Dy\n0.439252 0.060748 0.439252 Dy\n0.060748 0.439252 0.060748 Dy\n0.439252 0.439252 0.060748 Dy\n0.060748 0.060748 0.439252 Dy\n0.187271 0.812729 0.812729 Dy\n0.812729 0.187271 0.187271 Dy\n0.812729 0.187271 0.812729 Dy\n0.187271 0.812729 0.187271 Dy\n0.812729 0.812729 0.187271 Dy\n0.187271 0.187271 0.812729 Dy\n0.831324 0.831324 0.831324 Cd\n0.831324 0.831324 0.506028 Cd\n0.831324 0.506028 0.831324 Cd\n0.506028 0.831324 0.831324 Cd\n0.391990 0.391990 0.391990 Ir\n0.391990 0.391990 0.824030 Ir\n0.391990 0.824030 0.391990 Ir\n0.824030 0.391990 0.391990 Ir\n",
"nsites": 24,
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"density": 9.97795746846098,
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"volume": 635.4795931254771,
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"formula_full": "Dy16 Cd4 Ir4",
"formula_reduced": "Dy4CdIr",
"formula_anonymous": "ABC4",
"energy": -125.37710499,
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"spacegroup": 216
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{
"id": "mp-985439",
"created_at": "2022-09-04T14:46:27.889474Z",
"structure_string": "Ba2 P2 Au2\n1.0\n2.234647 -3.870522 0.000000\n2.234647 3.870522 0.000000\n0.000000 0.000000 9.184022\nBa P Au\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n0.333333 0.666667 0.750000 Au\n0.666667 0.333333 0.250000 Au\n",
"nsites": 6,
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"volume": 158.86981146849863,
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"formula_full": "Ba2 P2 Au2",
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"formula_anonymous": "ABC",
"energy": -26.46714105,
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{
"id": "mp-866038",
"created_at": "2022-09-04T14:45:11.162468Z",
"structure_string": "Yb1 Gd1 Hg2\n1.0\n0.000000 3.755206 3.755206\n3.755206 0.000000 3.755206\n3.755206 3.755206 0.000000\nYb Gd Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Gd\n0.750000 0.750000 0.750000 Hg\n0.250000 0.250000 0.250000 Hg\n",
"nsites": 4,
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"volume": 105.90861633700055,
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"formula_full": "Yb1 Gd1 Hg2",
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"updated_at": "2021-11-28T01:36:53.244000Z",
"spacegroup": 225
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{
"id": "mp-631515",
"created_at": "2022-09-04T14:43:16.062018Z",
"structure_string": "Ca1 Hf1 Zn1\n1.0\n0.000000 3.411785 3.411785\n3.411785 0.000000 3.411785\n3.411785 3.411785 0.000000\nCa Hf Zn\n1 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Hf\n0.500000 0.500000 0.500000 Zn\n",
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{
"id": "mp-1222199",
"created_at": "2022-09-04T14:42:55.977647Z",
"structure_string": "Na40 Zn16 Sn22\n1.0\n4.672427 8.144414 0.000000\n-4.672427 8.144414 0.000000\n0.000000 6.243869 27.134093\nNa Zn Sn\n40 16 22\ndirect\n0.818365 0.768570 0.437155 Na\n0.231430 0.181635 0.562845 Na\n0.186119 0.227538 0.060580 Na\n0.772462 0.813881 0.939420 Na\n0.198405 0.393774 0.437994 Na\n0.606226 0.801595 0.562006 Na\n0.802960 0.612907 0.060019 Na\n0.387093 0.197040 0.939981 Na\n0.202623 0.769069 0.436710 Na\n0.230931 0.797377 0.563290 Na\n0.804251 0.225172 0.060607 Na\n0.774828 0.195749 0.939393 Na\n0.002924 0.814466 0.750071 Na\n0.185534 0.997076 0.249929 Na\n0.997925 0.184936 0.750190 Na\n0.815064 0.002075 0.249810 Na\n0.666675 0.202292 0.689210 Na\n0.797708 0.333325 0.310790 Na\n0.333797 0.796972 0.811914 Na\n0.203028 0.666203 0.188086 Na\n0.404771 0.023863 0.689848 Na\n0.976137 0.595229 0.310152 Na\n0.594730 0.975285 0.810689 Na\n0.024715 0.405270 0.189311 Na\n0.868864 0.817103 0.644112 Na\n0.182897 0.131136 0.355888 Na\n0.131051 0.181985 0.857393 Na\n0.818015 0.868949 0.142607 Na\n0.244471 0.441865 0.644621 Na\n0.558135 0.755529 0.355379 Na\n0.753074 0.559373 0.857188 Na\n0.440627 0.246926 0.142812 Na\n0.869408 0.436773 0.644220 Na\n0.563227 0.130592 0.355780 Na\n0.130601 0.562774 0.857168 Na\n0.437226 0.869399 0.142832 Na\n0.407550 0.640804 0.689059 Na\n0.359196 0.592450 0.310941 Na\n0.592536 0.359292 0.811334 Na\n0.640708 0.407464 0.188666 Na\n0.864056 0.447898 0.519910 Zn\n0.552102 0.135944 0.480090 Zn\n0.126526 0.559608 0.981541 Zn\n0.440392 0.873474 0.018459 Zn\n0.999576 0.500143 0.750178 Zn\n0.499857 0.000424 0.249822 Zn\n0.388662 0.440726 0.517403 Zn\n0.559274 0.611338 0.482597 Zn\n0.619886 0.556378 0.981442 Zn\n0.443622 0.380114 0.018558 Zn\n0.890368 0.162334 0.582668 Zn\n0.837666 0.109632 0.417332 Zn\n0.107398 0.847477 0.922327 Zn\n0.152523 0.892602 0.077673 Zn\n0.121336 0.047504 0.984133 Zn\n0.952496 0.878664 0.015867 Zn\n0.686105 0.663529 0.739517 Sn\n0.336471 0.313895 0.260483 Sn\n0.313466 0.335886 0.760628 Sn\n0.664114 0.686534 0.239372 Sn\n0.582150 0.466020 0.582089 Sn\n0.533980 0.417850 0.417911 Sn\n0.418908 0.531856 0.919242 Sn\n0.468144 0.581092 0.080758 Sn\n0.041538 0.584371 0.545633 Sn\n0.415629 0.958462 0.454367 Sn\n0.969683 0.397093 0.957117 Sn\n0.602907 0.030317 0.042883 Sn\n0.569815 0.152952 0.584740 Sn\n0.847048 0.430185 0.415260 Sn\n0.414693 0.853862 0.920758 Sn\n0.146138 0.585307 0.079242 Sn\n0.086512 0.011437 0.654343 Sn\n0.988563 0.913488 0.345657 Sn\n0.917178 0.985055 0.847353 Sn\n0.014945 0.082822 0.152647 Sn\n0.861818 0.951830 0.516196 Sn\n0.048170 0.138182 0.483804 Sn\n",
"nsites": 78,
"nelements": 3,
"elements": [
"Na",
"Zn",
"Sn"
],
"chemical_system": "Na-Sn-Zn",
"density": 3.680899414424966,
"density_atomic": 0.037769995335849585,
"volume": 2065.1313114133723,
"volume_molar": 15.944245442582977,
"formula_full": "Na40 Zn16 Sn22",
"formula_reduced": "Na20Zn8Sn11",
"formula_anonymous": "A8B11C20",
"energy": -174.91695427,
"energy_per_atom": -2.2425250547435898,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.91695427,
"band_gap": 0.0231999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0190366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.789000Z",
"spacegroup": 5
},
{
"id": "mp-541407",
"created_at": "2022-09-04T14:41:54.752727Z",
"structure_string": "Rb8 Cu8 Sn8 S24\n1.0\n5.595684 5.594610 0.000000\n-5.595684 5.594610 0.000000\n0.000000 2.803380 20.296889\nRb Cu Sn S\n8 8 8 24\ndirect\n0.601988 0.727652 0.589994 Rb\n0.272348 0.398012 0.910006 Rb\n0.398012 0.272348 0.410006 Rb\n0.727652 0.601988 0.089994 Rb\n0.896874 0.272597 0.410247 Rb\n0.727403 0.103126 0.089753 Rb\n0.103126 0.727403 0.589753 Rb\n0.272597 0.896874 0.910247 Rb\n0.563786 0.436214 0.750000 Cu\n0.436214 0.563786 0.250000 Cu\n0.562150 0.940067 0.750070 Cu\n0.059933 0.437850 0.749930 Cu\n0.437850 0.059933 0.249930 Cu\n0.940067 0.562150 0.250070 Cu\n0.062521 0.937479 0.750000 Cu\n0.937479 0.062521 0.250000 Cu\n0.842847 0.217379 0.628742 Sn\n0.782621 0.157153 0.871258 Sn\n0.157153 0.782621 0.371258 Sn\n0.217379 0.842847 0.128742 Sn\n0.342668 0.218073 0.629378 Sn\n0.781927 0.657332 0.870622 Sn\n0.657332 0.781927 0.370622 Sn\n0.218073 0.342668 0.129378 Sn\n0.327657 0.941526 0.689251 S\n0.058474 0.672343 0.810749 S\n0.672343 0.058474 0.310749 S\n0.941526 0.327657 0.189251 S\n0.327258 0.463461 0.689803 S\n0.536539 0.672742 0.810197 S\n0.672742 0.536539 0.310197 S\n0.463461 0.327258 0.189803 S\n0.827957 0.941310 0.687566 S\n0.058690 0.172043 0.812434 S\n0.172043 0.058690 0.312434 S\n0.941310 0.827957 0.187566 S\n0.827836 0.465334 0.686931 S\n0.534666 0.172164 0.813069 S\n0.172164 0.534666 0.313069 S\n0.465334 0.827836 0.186931 S\n0.610789 0.236883 0.551922 S\n0.763117 0.389211 0.948078 S\n0.389211 0.763117 0.448078 S\n0.236883 0.610789 0.051922 S\n0.113410 0.237219 0.551887 S\n0.762781 0.886590 0.948113 S\n0.886590 0.762781 0.448113 S\n0.237219 0.113410 0.051887 S\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Rb",
"Cu",
"Sn",
"S"
],
"chemical_system": "Cu-Rb-S-Sn",
"density": 3.8041804174150795,
"density_atomic": 0.03777102467587737,
"volume": 1270.8154044508995,
"volume_molar": 15.943810928290933,
"formula_full": "Rb8 Cu8 Sn8 S24",
"formula_reduced": "RbCuSnS3",
"formula_anonymous": "ABCD3",
"energy": -214.648782,
"energy_per_atom": -4.471849625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -202.576782,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000248,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:32.080000Z",
"spacegroup": 15
}
]
}