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{
"id": "mp-1196518",
"created_at": "2022-09-04T14:46:28.261809Z",
"structure_string": "K4 Se8 O24\n1.0\n0.000000 6.629295 0.000000\n0.000000 0.000000 6.077949\n15.590793 0.000000 0.000000\nK Se O\n4 8 24\ndirect\n0.755888 0.750000 0.500000 K\n0.744112 0.250000 0.000000 K\n0.244112 0.250000 0.500000 K\n0.255888 0.750000 0.000000 K\n0.768987 0.740491 0.159112 Se\n0.731013 0.240491 0.340888 Se\n0.731013 0.259509 0.659112 Se\n0.768987 0.759509 0.840888 Se\n0.231013 0.259509 0.840888 Se\n0.268987 0.759509 0.659112 Se\n0.268987 0.740491 0.340888 Se\n0.231013 0.240491 0.159112 Se\n0.605136 0.605318 0.098406 O\n0.894864 0.105318 0.401594 O\n0.894864 0.394682 0.598406 O\n0.605136 0.894682 0.901594 O\n0.394864 0.394682 0.901594 O\n0.105136 0.894682 0.598406 O\n0.105136 0.605318 0.401594 O\n0.394864 0.105318 0.098406 O\n0.922675 0.894438 0.099280 O\n0.577325 0.394438 0.400720 O\n0.577325 0.105562 0.599280 O\n0.922675 0.605562 0.900720 O\n0.077325 0.105562 0.900720 O\n0.422675 0.605562 0.599280 O\n0.422675 0.894438 0.400720 O\n0.077325 0.394438 0.099280 O\n0.673400 0.866892 0.244538 O\n0.826600 0.366892 0.255462 O\n0.826600 0.133108 0.744538 O\n0.673400 0.633108 0.755462 O\n0.326600 0.133108 0.755462 O\n0.173400 0.633108 0.744538 O\n0.173400 0.866892 0.255462 O\n0.326600 0.366892 0.244538 O\n",
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"elements": [
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"updated_at": "2021-11-28T01:37:37.762000Z",
"spacegroup": 60
},
{
"id": "mp-861994",
"created_at": "2022-09-04T14:46:28.344670Z",
"structure_string": "Ho2 Tl1 Cd1\n1.0\n0.000000 3.756592 3.756592\n3.756592 0.000000 3.756592\n3.756592 3.756592 0.000000\nHo Tl Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ho\n0.750000 0.750000 0.750000 Ho\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Cd-Ho-Tl",
"density": 10.127671671577845,
"density_atomic": 0.03772662087658881,
"volume": 106.02592829834364,
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"formula_full": "Ho2 Tl1 Cd1",
"formula_reduced": "Ho2TlCd",
"formula_anonymous": "ABC2",
"energy": -13.7744904,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:43.346000Z",
"spacegroup": 225
},
{
"id": "mp-1177304",
"created_at": "2022-09-04T14:46:28.262591Z",
"structure_string": "Li8 Si4 Ni2 O14\n1.0\n0.000215 4.510276 0.002837\n-4.813932 -2.255781 0.049149\n-2.198022 0.000126 13.363143\nLi Si Ni O\n8 4 2 14\ndirect\n0.875697 0.699236 0.220198 Li\n0.858000 0.701127 0.716221 Li\n0.294445 0.566314 0.072011 Li\n0.290724 0.577576 0.573544 Li\n0.724940 0.426909 0.427133 Li\n0.709388 0.415297 0.925504 Li\n0.172760 0.293834 0.279017 Li\n0.153033 0.291537 0.782911 Li\n0.423846 0.846945 0.355479 Si\n0.404399 0.846648 0.854817 Si\n0.573281 0.146322 0.143562 Si\n0.554026 0.146140 0.644314 Si\n0.010179 0.018558 0.496027 Ni\n0.987839 0.974115 0.003162 Ni\n0.237699 0.892388 0.114179 O\n0.222036 0.894638 0.610593 O\n0.609959 0.737856 0.445003 O\n0.589933 0.732301 0.942969 O\n0.099652 0.584524 0.329456 O\n0.079102 0.589707 0.827015 O\n0.511930 0.408897 0.169636 O\n0.485859 0.403202 0.672083 O\n0.868453 0.255277 0.053889 O\n0.854449 0.260704 0.556121 O\n0.342091 0.100847 0.384924 O\n0.323213 0.097849 0.888429 O\n0.690967 0.996728 0.249496 O\n0.671235 0.996484 0.749492 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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],
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"density": 2.91963012998963,
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"volume": 289.6349281087009,
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"formula_full": "Li8 Si4 Ni2 O14",
"formula_reduced": "Li4Si2NiO7",
"formula_anonymous": "AB2C4D7",
"energy": -190.9679648,
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"spacegroup": 5
},
{
"id": "mp-12793",
"created_at": "2022-09-04T14:46:28.633005Z",
"structure_string": "Nd1 Al1\n1.0\n3.725662 0.000000 0.000000\n0.000000 3.725662 0.000000\n0.000000 0.000000 3.725662\nNd Al\n1 1\ndirect\n0.000000 0.000000 0.000000 Nd\n0.500000 0.500000 0.500000 Al\n",
"nsites": 2,
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"elements": [
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"density": 5.497968015020205,
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"volume": 51.71426501391681,
"volume_molar": 15.57152916068752,
"formula_full": "Nd1 Al1",
"formula_reduced": "NdAl",
"formula_anonymous": "AB",
"energy": -9.21423525,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.708000Z",
"spacegroup": 221
},
{
"id": "mp-1022047",
"created_at": "2022-09-04T14:46:28.799829Z",
"structure_string": "Mg12 Nb2 Co2\n1.0\n4.818895 0.000000 0.000000\n0.000000 5.798000 0.000000\n0.000000 0.000000 10.971768\nMg Nb Co\n12 2 2\ndirect\n0.500000 0.251249 0.426874 Mg\n0.500000 0.748751 0.426874 Mg\n0.000000 0.749476 0.084145 Mg\n0.000000 0.250524 0.084145 Mg\n0.000000 0.000000 0.307270 Mg\n0.000000 0.500000 0.326995 Mg\n0.500000 0.751249 0.926874 Mg\n0.500000 0.248751 0.926874 Mg\n0.000000 0.249476 0.584145 Mg\n0.000000 0.750524 0.584145 Mg\n0.000000 0.500000 0.807270 Mg\n0.000000 0.000000 0.826995 Mg\n0.500000 0.500000 0.178924 Nb\n0.500000 0.000000 0.678924 Nb\n0.500000 0.000000 0.164769 Co\n0.500000 0.500000 0.664769 Co\n",
"nsites": 16,
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"elements": [
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"Nb",
"Co"
],
"chemical_system": "Co-Mg-Nb",
"density": 3.2248628571796547,
"density_atomic": 0.05219365281612806,
"volume": 306.55068455097535,
"volume_molar": 11.538071077752068,
"formula_full": "Mg12 Nb2 Co2",
"formula_reduced": "Mg6NbCo",
"formula_anonymous": "ABC6",
"energy": -49.71406255,
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"updated_at": "2021-11-28T01:37:42.170000Z",
"spacegroup": 38
},
{
"id": "mp-1077270",
"created_at": "2022-09-04T14:46:28.822188Z",
"structure_string": "Gd1 B2 Ir3\n1.0\n2.751528 -4.765786 0.000000\n2.751528 4.765786 0.000000\n0.000000 0.000000 3.150155\nGd B Ir\n1 2 3\ndirect\n0.000000 0.000000 0.500000 Gd\n0.666667 0.333333 0.500000 B\n0.333333 0.666667 0.500000 B\n0.500000 0.000000 0.000000 Ir\n0.500000 0.500000 0.000000 Ir\n0.000000 0.500000 0.000000 Ir\n",
"nsites": 6,
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"elements": [
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"B",
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],
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"density": 15.185405538779115,
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"volume": 82.61718490237291,
"volume_molar": 8.29220527795061,
"formula_full": "Gd1 B2 Ir3",
"formula_reduced": "GdB2Ir3",
"formula_anonymous": "AB2C3",
"energy": -58.04343419,
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"updated_at": "2021-11-28T01:37:41.479000Z",
"spacegroup": 191
},
{
"id": "mp-1181160",
"created_at": "2022-09-04T14:46:28.827501Z",
"structure_string": "Mn2 Fe4 P4 O32\n1.0\n-7.909622 0.000000 0.000000\n0.220101 10.203219 0.000000\n-0.039589 -4.961505 -8.955924\nMn Fe P O\n2 4 4 32\ndirect\n0.829084 0.073920 0.461574 Mn\n0.170916 0.926080 0.538426 Mn\n0.830388 0.702252 0.013961 Fe\n0.169612 0.297748 0.986039 Fe\n0.649540 0.210778 0.982837 Fe\n0.350460 0.789222 0.017163 Fe\n0.893246 0.346586 0.797581 P\n0.106754 0.653414 0.202419 P\n0.631708 0.029087 0.183316 P\n0.368292 0.970913 0.816684 P\n0.852915 0.260031 0.628171 O\n0.147085 0.739969 0.371829 O\n0.868728 0.513064 0.843981 O\n0.131272 0.486936 0.156019 O\n0.773455 0.298617 0.885760 O\n0.226545 0.701383 0.114240 O\n0.079144 0.321198 0.828322 O\n0.920856 0.678802 0.171678 O\n0.758194 0.903201 0.093125 O\n0.241806 0.096799 0.906875 O\n0.626133 0.140240 0.123161 O\n0.373867 0.859760 0.876839 O\n0.692832 0.124422 0.349667 O\n0.307168 0.875578 0.650333 O\n0.454153 0.962885 0.181865 O\n0.545847 0.037115 0.818135 O\n0.563349 0.659972 0.994224 O\n0.436651 0.340028 0.005776 O\n0.949276 0.222338 0.060044 O\n0.050724 0.777662 0.939956 O\n0.002398 0.019559 0.364772 O\n0.997602 0.980441 0.635228 O\n0.513298 0.659945 0.411746 O\n0.486702 0.340055 0.588254 O\n0.730977 0.943453 0.477994 O\n0.269023 0.056547 0.522006 O\n0.576656 0.429662 0.571317 O\n0.423344 0.570338 0.428683 O\n0.524908 0.407926 0.135027 O\n0.475092 0.592074 0.864973 O\n0.011721 0.798541 0.830711 O\n0.988279 0.201459 0.169289 O\n",
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"formula_full": "Mn2 Fe4 P4 O32",
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{
"id": "mp-1186557",
"created_at": "2022-09-04T14:46:28.984461Z",
"structure_string": "Pm1 Er1 O3\n1.0\n4.266351 0.000000 0.000000\n0.000000 4.266351 0.000000\n0.000000 0.000000 4.266351\nPm Er O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Er\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
"id": "mp-1094107",
"created_at": "2022-09-04T14:46:28.987397Z",
"structure_string": "Na8 Zn8 S12\n1.0\n6.557116 7.428897 0.000000\n-6.557116 7.428897 0.000000\n0.000000 3.013294 6.023186\nNa Zn S\n8 8 12\ndirect\n0.815198 0.987719 0.620034 Na\n0.012281 0.184802 0.879966 Na\n0.184802 0.012281 0.379966 Na\n0.987719 0.815198 0.120034 Na\n0.718956 0.281044 0.750000 Na\n0.281044 0.718956 0.250000 Na\n0.428972 0.571028 0.750000 Na\n0.571028 0.428972 0.250000 Na\n0.363907 0.214388 0.797009 Zn\n0.785612 0.636093 0.702991 Zn\n0.636093 0.785612 0.202991 Zn\n0.214388 0.363907 0.297009 Zn\n0.081330 0.550967 0.758142 Zn\n0.449033 0.918670 0.741858 Zn\n0.918670 0.449033 0.241858 Zn\n0.550966 0.081330 0.258142 Zn\n0.276203 0.427046 0.568398 S\n0.572954 0.723797 0.931602 S\n0.723797 0.572954 0.431602 S\n0.427046 0.276203 0.068398 S\n0.578675 0.144587 0.553757 S\n0.855413 0.421325 0.946243 S\n0.421325 0.855413 0.446243 S\n0.144587 0.578675 0.053757 S\n0.000011 0.767781 0.552625 S\n0.232219 0.999989 0.947375 S\n0.999989 0.232219 0.447375 S\n0.767781 0.000011 0.052625 S\n",
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{
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"structure_string": "Li8 Mn8 Si8 O36\n1.0\n5.129302 0.000000 0.000000\n0.000000 8.426939 0.000000\n0.000000 0.000000 13.931251\nLi Mn Si O\n8 8 8 36\ndirect\n0.365140 0.946356 0.660858 Li\n0.865140 0.553644 0.660858 Li\n0.865140 0.446356 0.839142 Li\n0.365140 0.053644 0.839142 Li\n0.634860 0.946356 0.160858 Li\n0.134860 0.553644 0.160858 Li\n0.134860 0.446356 0.339142 Li\n0.634860 0.053644 0.339142 Li\n0.378133 0.341459 0.670281 Mn\n0.878133 0.158541 0.670281 Mn\n0.878133 0.841459 0.829719 Mn\n0.378133 0.658541 0.829719 Mn\n0.621867 0.341459 0.170281 Mn\n0.121867 0.158541 0.170281 Mn\n0.121867 0.841459 0.329719 Mn\n0.621867 0.658541 0.329719 Mn\n0.784236 0.846798 0.528102 Si\n0.284236 0.653202 0.528102 Si\n0.284236 0.346798 0.971898 Si\n0.784236 0.153202 0.971898 Si\n0.215764 0.846798 0.028102 Si\n0.715764 0.653202 0.028102 Si\n0.715764 0.346798 0.471898 Si\n0.215764 0.153202 0.471898 Si\n0.556727 0.727045 0.569105 O\n0.056727 0.772955 0.569105 O\n0.725714 0.017912 0.574780 O\n0.225714 0.482088 0.574780 O\n0.713168 0.343856 0.591115 O\n0.213168 0.156144 0.591115 O\n0.560926 0.176523 0.735132 O\n0.060926 0.323477 0.735132 O\n0.028477 0.000000 0.750000 O\n0.528477 0.500000 0.750000 O\n0.560926 0.823477 0.764868 O\n0.060926 0.676523 0.764868 O\n0.213168 0.843856 0.908885 O\n0.713168 0.656144 0.908885 O\n0.725714 0.982088 0.925220 O\n0.225714 0.517912 0.925220 O\n0.556727 0.272955 0.930895 O\n0.056727 0.227045 0.930895 O\n0.943273 0.772955 0.069105 O\n0.443273 0.727045 0.069105 O\n0.774286 0.482088 0.074780 O\n0.274286 0.017912 0.074780 O\n0.286832 0.343856 0.091115 O\n0.786832 0.156144 0.091115 O\n0.939074 0.323477 0.235132 O\n0.439074 0.176523 0.235132 O\n0.971523 0.000000 0.250000 O\n0.471523 0.500000 0.250000 O\n0.439074 0.823477 0.264868 O\n0.939074 0.676523 0.264868 O\n0.786832 0.843856 0.408885 O\n0.286832 0.656144 0.408885 O\n0.274286 0.982088 0.425220 O\n0.774286 0.517912 0.425220 O\n0.443273 0.272955 0.430895 O\n0.943273 0.227045 0.430895 O\n",
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"elements": [
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],
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"volume_molar": 6.043908615777009,
"formula_full": "Li8 Mn8 Si8 O36",
"formula_reduced": "Li2Mn2Si2O9",
"formula_anonymous": "A2B2C2D9",
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"energy_per_atom": -7.641392688833333,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:42.835000Z",
"spacegroup": 60
},
{
"id": "mp-1207144",
"created_at": "2022-09-04T14:46:29.160180Z",
"structure_string": "Sm4 Mg2 Pd4\n1.0\n7.710311 0.000000 0.000000\n0.000000 7.710311 0.000000\n0.000000 0.000000 3.974055\nSm Mg Pd\n4 2 4\ndirect\n0.672088 0.172088 0.500000 Sm\n0.327912 0.827912 0.500000 Sm\n0.172088 0.327912 0.500000 Sm\n0.827912 0.672088 0.500000 Sm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.130506 0.630506 0.000000 Pd\n0.869494 0.369494 0.000000 Pd\n0.630506 0.869494 0.000000 Pd\n0.369494 0.130506 0.000000 Pd\n",
"nsites": 10,
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"elements": [
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"Mg",
"Pd"
],
"chemical_system": "Mg-Pd-Sm",
"density": 7.560921213970736,
"density_atomic": 0.04232747235973438,
"volume": 236.25318126751367,
"volume_molar": 14.227499125907626,
"formula_full": "Sm4 Mg2 Pd4",
"formula_reduced": "Sm2MgPd2",
"formula_anonymous": "AB2C2",
"energy": -50.14744991,
"energy_per_atom": -5.014744991,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:41.529000Z",
"spacegroup": 127
},
{
"id": "mp-1219847",
"created_at": "2022-09-04T14:46:28.270260Z",
"structure_string": "Pr2 Ga5 Au3\n1.0\n4.397590 0.000000 0.000000\n0.000000 4.397590 0.000000\n0.000000 0.000000 10.810865\nPr Ga Au\n2 5 3\ndirect\n0.000000 0.500000 0.252099 Pr\n0.500000 0.000000 0.747901 Pr\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.635855 Ga\n0.500000 0.000000 0.364145 Ga\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.868981 Au\n0.500000 0.000000 0.131019 Au\n0.500000 0.500000 0.500000 Au\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "Au-Ga-Pr",
"density": 9.70045729317532,
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"volume": 209.069132365665,
"volume_molar": 12.590437436771065,
"formula_full": "Pr2 Ga5 Au3",
"formula_reduced": "Pr2Ga5Au3",
"formula_anonymous": "A2B3C5",
"energy": -40.97864992,
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"updated_at": "2021-11-28T01:37:42.282000Z",
"spacegroup": 115
}
]
}