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{
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"results": [
{
"id": "mp-1174205",
"created_at": "2022-09-04T14:39:05.686975Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n3.086110 0.000000 0.000000\n0.234798 5.118384 0.000000\n0.945670 2.217023 9.723046\nLi Mn Co O\n4 3 1 8\ndirect\n0.007439 0.251843 0.251131 Li\n0.500000 0.000000 0.500000 Li\n0.992561 0.748157 0.748869 Li\n0.500000 0.500000 0.000000 Li\n0.484916 0.749761 0.247127 Mn\n0.000000 0.500000 0.500000 Mn\n0.515084 0.250239 0.752873 Mn\n0.000000 0.000000 0.000000 Co\n0.467363 0.100450 0.121027 O\n0.024057 0.855130 0.375587 O\n0.533894 0.605224 0.627833 O\n0.042113 0.356108 0.878496 O\n0.466106 0.394776 0.372167 O\n0.975943 0.144870 0.624413 O\n0.532637 0.899550 0.878973 O\n0.957887 0.643892 0.121504 O\n",
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],
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"formula_full": "Li4 Mn3 Co1 O8",
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"spacegroup": 2
},
{
"id": "mp-1193601",
"created_at": "2022-09-04T14:39:05.688352Z",
"structure_string": "Ba2 Br4 O22\n1.0\n3.535533 -6.123722 0.000000\n3.535533 6.123722 0.000000\n0.000000 0.000000 11.986108\nBa Br O\n2 4 22\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.531862 Br\n0.333333 0.666667 0.031862 Br\n0.333333 0.666667 0.468138 Br\n0.666667 0.333333 0.968138 Br\n0.666667 0.333333 0.395719 O\n0.333333 0.666667 0.895719 O\n0.333333 0.666667 0.604281 O\n0.666667 0.333333 0.104281 O\n0.736787 0.577838 0.582360 O\n0.422162 0.158948 0.582360 O\n0.841052 0.263213 0.582360 O\n0.263213 0.422162 0.082360 O\n0.577838 0.841052 0.082360 O\n0.158948 0.736787 0.082360 O\n0.263213 0.422162 0.417640 O\n0.577838 0.841052 0.417640 O\n0.158948 0.736787 0.417640 O\n0.736787 0.577838 0.917640 O\n0.422162 0.158948 0.917640 O\n0.841052 0.263213 0.917640 O\n0.049816 0.914019 0.750000 O\n0.085981 0.135797 0.750000 O\n0.864203 0.950184 0.750000 O\n0.950184 0.085981 0.250000 O\n0.914019 0.864203 0.250000 O\n0.135797 0.049816 0.250000 O\n",
"nsites": 28,
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"elements": [
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"Br",
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],
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"density": 3.027468037417436,
"density_atomic": 0.053948514068572075,
"volume": 519.0133682720191,
"volume_molar": 11.162755571627917,
"formula_full": "Ba2 Br4 O22",
"formula_reduced": "BaBr2O11",
"formula_anonymous": "AB2C11",
"energy": -120.66226569,
"energy_per_atom": -4.309366631785714,
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"updated_at": "2021-11-28T01:34:25.012000Z",
"spacegroup": 176
},
{
"id": "mp-1186218",
"created_at": "2022-09-04T14:39:05.916407Z",
"structure_string": "Nb3 Os1\n1.0\n0.000000 3.242228 3.242228\n3.242228 0.000000 3.242228\n3.242228 3.242228 0.000000\nNb Os\n3 1\ndirect\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Nb-Os",
"density": 11.423894649291636,
"density_atomic": 0.058681247718436684,
"volume": 68.16487643876846,
"volume_molar": 10.262462020056779,
"formula_full": "Nb3 Os1",
"formula_reduced": "Nb3Os",
"formula_anonymous": "AB3",
"energy": -42.46384997,
"energy_per_atom": -10.6159624925,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.856000Z",
"spacegroup": 225
},
{
"id": "mp-568694",
"created_at": "2022-09-04T14:39:05.689742Z",
"structure_string": "Na6 U3 Br18\n1.0\n6.357030 -11.010699 0.000000\n6.357030 11.010699 0.000000\n0.000000 0.000000 6.684005\nNa U Br\n6 3 18\ndirect\n0.000000 0.338565 0.000000 Na\n0.661435 0.661435 0.000000 Na\n0.338565 0.000000 0.000000 Na\n0.000000 0.661435 0.000000 Na\n0.338565 0.338565 0.000000 Na\n0.661435 0.000000 0.000000 Na\n0.333333 0.666667 0.492475 U\n0.666667 0.333333 0.507525 U\n0.000000 0.000000 0.000000 U\n0.437315 0.562685 0.249302 Br\n0.770971 0.229029 0.270409 Br\n0.229029 0.770971 0.729591 Br\n0.770971 0.541942 0.270409 Br\n0.210282 0.105141 0.765722 Br\n0.458058 0.229029 0.270409 Br\n0.541942 0.770971 0.729591 Br\n0.894859 0.789718 0.765722 Br\n0.562685 0.437315 0.750698 Br\n0.562685 0.125371 0.750698 Br\n0.874629 0.437315 0.750698 Br\n0.125371 0.562685 0.249302 Br\n0.437315 0.874629 0.249302 Br\n0.229029 0.458058 0.729591 Br\n0.105141 0.210282 0.234278 Br\n0.105141 0.894859 0.234278 Br\n0.789718 0.894859 0.234278 Br\n0.894859 0.105141 0.765722 Br\n",
"nsites": 27,
"nelements": 3,
"elements": [
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"U",
"Br"
],
"chemical_system": "Br-Na-U",
"density": 4.064480591252669,
"density_atomic": 0.028855449964558227,
"volume": 935.6984567269897,
"volume_molar": 20.87002894564704,
"formula_full": "Na6 U3 Br18",
"formula_reduced": "Na2UBr6",
"formula_anonymous": "AB2C6",
"energy": -119.93286932,
"energy_per_atom": -4.441958122962963,
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"updated_at": "2021-11-28T01:34:29.074000Z",
"spacegroup": 164
},
{
"id": "mp-773120",
"created_at": "2022-09-04T14:39:05.693853Z",
"structure_string": "Mn6 Cr2 O16\n1.0\n2.884032 -4.995290 0.000000\n2.884032 4.995290 0.000000\n0.000000 0.000000 8.899738\nMn Cr O\n6 2 16\ndirect\n0.167912 0.832088 0.210896 Mn\n0.167912 0.335823 0.210896 Mn\n0.664177 0.832088 0.210896 Mn\n0.335823 0.167912 0.710896 Mn\n0.832088 0.664177 0.710896 Mn\n0.832088 0.167912 0.710896 Mn\n0.333333 0.666667 0.490508 Cr\n0.666667 0.333333 0.990508 Cr\n0.168237 0.831763 0.600679 O\n0.041500 0.520750 0.338420 O\n0.333333 0.666667 0.100302 O\n0.000000 0.000000 0.317186 O\n0.000000 0.000000 0.817186 O\n0.168237 0.336474 0.600679 O\n0.479250 0.958500 0.338420 O\n0.479250 0.520750 0.338420 O\n0.336474 0.168237 0.100679 O\n0.663526 0.831763 0.600679 O\n0.520750 0.479250 0.838420 O\n0.520750 0.041500 0.838420 O\n0.666667 0.333333 0.600302 O\n0.831763 0.663526 0.100679 O\n0.958500 0.479250 0.838420 O\n0.831763 0.168237 0.100679 O\n",
"nsites": 24,
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"elements": [
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"Cr",
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],
"chemical_system": "Cr-Mn-O",
"density": 4.4656553048196885,
"density_atomic": 0.09359297311734699,
"volume": 256.4295074792503,
"volume_molar": 6.434394121072993,
"formula_full": "Mn6 Cr2 O16",
"formula_reduced": "Mn3CrO8",
"formula_anonymous": "AB3C8",
"energy": -197.19562229,
"energy_per_atom": -8.216484262083332,
"energy_above_hull": null,
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"energy_uncorrected": -172.19762229,
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"updated_at": "2021-11-28T01:34:40.831000Z",
"spacegroup": 186
},
{
"id": "mp-1030869",
"created_at": "2022-09-04T14:39:05.697279Z",
"structure_string": "Mg6 Si1 B1 O8\n1.0\n8.891661 0.000000 0.000000\n-0.000000 4.195364 0.000000\n0.000000 0.000000 4.195364\nMg Si B O\n6 1 1 8\ndirect\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.266491 0.000000 0.500000 Mg\n0.733509 -0.000000 0.500000 Mg\n0.266491 0.500000 -0.000000 Mg\n0.733509 0.500000 0.000000 Mg\n-0.000000 -0.000000 0.000000 Si\n0.500000 -0.000000 0.000000 B\n0.193384 0.000000 0.000000 O\n0.806616 -0.000000 -0.000000 O\n0.251960 0.500000 0.500000 O\n0.748040 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Si",
"B",
"O"
],
"chemical_system": "B-Mg-O-Si",
"density": 3.318065268972023,
"density_atomic": 0.1022345739743527,
"volume": 156.50282852466205,
"volume_molar": 5.890512891960363,
"formula_full": "Mg6 Si1 B1 O8",
"formula_reduced": "Mg6SiBO8",
"formula_anonymous": "ABC6D8",
"energy": -98.90270457,
"energy_per_atom": -6.181419035625,
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"band_gap": 0.9062,
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"updated_at": "2021-11-28T01:34:34.086000Z",
"spacegroup": 123
},
{
"id": "mp-14429",
"created_at": "2022-09-04T14:39:05.700819Z",
"structure_string": "Cs8 K32 Ga8 O32\n1.0\n6.778276 0.000000 0.000000\n0.000000 11.745136 0.000000\n0.000000 0.000000 21.157045\nCs K Ga O\n8 32 8 32\ndirect\n0.421964 0.154660 0.498141 Cs\n0.921964 0.845340 0.001859 Cs\n0.078036 0.654660 0.501859 Cs\n0.578036 0.345340 0.998141 Cs\n0.578036 0.845340 0.501859 Cs\n0.078036 0.154660 0.998141 Cs\n0.921964 0.345340 0.498141 Cs\n0.421964 0.654660 0.001859 Cs\n0.586935 0.923474 0.251991 K\n0.086935 0.076526 0.248009 K\n0.913065 0.423474 0.748009 K\n0.413065 0.576526 0.751991 K\n0.413065 0.076526 0.748009 K\n0.913065 0.923474 0.751991 K\n0.086935 0.576526 0.251991 K\n0.586935 0.423474 0.248009 K\n0.407627 0.942068 0.067332 K\n0.592373 0.557932 0.567332 K\n0.092373 0.442068 0.932668 K\n0.092373 0.942068 0.567332 K\n0.592373 0.057932 0.932668 K\n0.407627 0.442068 0.432668 K\n0.907627 0.557932 0.067332 K\n0.088142 0.325560 0.322411 K\n0.588142 0.674440 0.177589 K\n0.411858 0.825560 0.677589 K\n0.911858 0.674440 0.677589 K\n0.411858 0.325560 0.822411 K\n0.588142 0.174440 0.322411 K\n0.088142 0.825560 0.177589 K\n0.410180 0.702765 0.360220 K\n0.910180 0.297235 0.139780 K\n0.089820 0.202765 0.639780 K\n0.589820 0.797235 0.860220 K\n0.589820 0.297235 0.639780 K\n0.089820 0.702765 0.860220 K\n0.910180 0.797235 0.360220 K\n0.410180 0.202765 0.139780 K\n0.907627 0.057932 0.432668 K\n0.911858 0.174440 0.822411 K\n0.803922 0.533932 0.371619 Ga\n0.303922 0.466068 0.128381 Ga\n0.696078 0.033932 0.628381 Ga\n0.196078 0.966068 0.871619 Ga\n0.196078 0.466068 0.628381 Ga\n0.696078 0.533932 0.871619 Ga\n0.303922 0.966068 0.371619 Ga\n0.803922 0.033932 0.128381 Ga\n0.276421 0.882699 0.797185 O\n0.776421 0.117301 0.702815 O\n0.223579 0.382699 0.202815 O\n0.723579 0.617301 0.297185 O\n0.723579 0.117301 0.202815 O\n0.223579 0.882699 0.297185 O\n0.776421 0.617301 0.797185 O\n0.276421 0.382699 0.702815 O\n0.315524 0.395688 0.556274 O\n0.815524 0.604312 0.943726 O\n0.815524 0.104312 0.556274 O\n0.315524 0.895688 0.943726 O\n0.684476 0.604312 0.443726 O\n0.184476 0.395688 0.056274 O\n0.085550 0.537829 0.378761 O\n0.585550 0.462171 0.121239 O\n0.414450 0.037829 0.621239 O\n0.914450 0.962171 0.878761 O\n0.914450 0.462171 0.621239 O\n0.414450 0.537829 0.878761 O\n0.184476 0.895688 0.443726 O\n0.585550 0.962171 0.378761 O\n0.085550 0.037829 0.121239 O\n0.721337 0.377939 0.364082 O\n0.221337 0.622061 0.135918 O\n0.778663 0.877939 0.635918 O\n0.278663 0.122061 0.864082 O\n0.278663 0.622061 0.635918 O\n0.778663 0.377939 0.864082 O\n0.221337 0.122061 0.364082 O\n0.721337 0.877939 0.135918 O\n0.684476 0.104312 0.056274 O\n",
"nsites": 80,
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"elements": [
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"K",
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],
"chemical_system": "Cs-Ga-K-O",
"density": 3.336313931708577,
"density_atomic": 0.04749607029230662,
"volume": 1684.3498737401512,
"volume_molar": 12.679240035939273,
"formula_full": "Cs8 K32 Ga8 O32",
"formula_reduced": "CsK4GaO4",
"formula_anonymous": "ABC4D4",
"energy": -362.38699129,
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"updated_at": "2021-11-28T01:34:24.600000Z",
"spacegroup": 61
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{
"id": "mp-1210738",
"created_at": "2022-09-04T14:39:05.708317Z",
"structure_string": "Mn6 Zn2 O14\n1.0\n6.409361 -3.886455 0.000000\n6.409361 3.886455 0.000000\n4.052724 0.000000 6.305543\nMn Zn O\n6 2 14\ndirect\n0.857453 0.718650 0.428277 Mn\n0.142547 0.281350 0.571723 Mn\n0.718650 0.428277 0.857453 Mn\n0.281350 0.571723 0.142547 Mn\n0.428277 0.857453 0.718650 Mn\n0.571723 0.142547 0.281350 Mn\n0.919570 0.919570 0.919570 Zn\n0.080430 0.080430 0.080430 Zn\n0.852134 0.423532 0.569619 O\n0.147866 0.576468 0.430381 O\n0.004295 0.328435 0.849975 O\n0.995705 0.671565 0.150025 O\n0.671565 0.150025 0.995705 O\n0.328435 0.849975 0.004295 O\n0.423532 0.569619 0.852134 O\n0.576468 0.430381 0.147866 O\n0.150025 0.995705 0.671565 O\n0.849975 0.004295 0.328435 O\n0.569619 0.852134 0.423532 O\n0.430381 0.147866 0.576468 O\n0.721490 0.721490 0.721490 O\n0.278510 0.278510 0.278510 O\n",
"nsites": 22,
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"density": 3.617947531315077,
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"volume": 314.13828198397783,
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"formula_full": "Mn6 Zn2 O14",
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"updated_at": "2021-11-28T01:34:42.710000Z",
"spacegroup": 148
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{
"id": "mp-28987",
"created_at": "2022-09-04T14:39:05.722836Z",
"structure_string": "Na4 Pt8 Se12\n1.0\n3.762507 -6.516853 0.000000\n3.762507 6.516853 0.000000\n0.000000 0.000000 11.640483\nNa Pt Se\n4 8 12\ndirect\n0.333333 0.666667 0.313756 Na\n0.666667 0.333333 0.813756 Na\n0.000000 0.000000 0.690901 Na\n0.000000 0.000000 0.190901 Na\n0.833872 0.166128 0.006410 Pt\n0.667743 0.833872 0.506410 Pt\n0.166128 0.332257 0.506410 Pt\n0.833872 0.667743 0.006410 Pt\n0.332257 0.166128 0.006410 Pt\n0.166128 0.833872 0.506410 Pt\n0.666667 0.333333 0.499163 Pt\n0.333333 0.666667 0.999163 Pt\n0.498394 0.501606 0.609950 Se\n0.996789 0.498394 0.109950 Se\n0.501606 0.003211 0.109950 Se\n0.498394 0.996789 0.609950 Se\n0.159810 0.840190 0.897633 Se\n0.319621 0.159810 0.397633 Se\n0.840190 0.680379 0.397633 Se\n0.159810 0.319621 0.897633 Se\n0.680379 0.840190 0.897633 Se\n0.840190 0.159810 0.397633 Se\n0.501606 0.498394 0.109950 Se\n0.003211 0.501606 0.609950 Se\n",
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"volume": 570.8424191444243,
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"formula_full": "Na4 Pt8 Se12",
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