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{
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"results": [
{
"id": "mp-1186054",
"created_at": "2022-09-04T14:47:09.559684Z",
"structure_string": "Na6 Ga2\n1.0\n3.434042 -5.947935 0.000000\n3.434042 5.947935 0.000000\n0.000000 0.000000 5.673726\nNa Ga\n6 2\ndirect\n0.174130 0.348261 0.250000 Na\n0.651739 0.825870 0.250000 Na\n0.174130 0.825870 0.250000 Na\n0.825870 0.651739 0.750000 Na\n0.348261 0.174130 0.750000 Na\n0.825870 0.174130 0.750000 Na\n0.333333 0.666667 0.750000 Ga\n0.666667 0.333333 0.250000 Ga\n",
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{
"id": "mp-1018802",
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"structure_string": "Mn2 Ga2 Ge2\n1.0\n3.945957 0.000000 0.000000\n0.000000 3.945957 0.000000\n0.000000 0.000000 5.910882\nMn Ga Ge\n2 2 2\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.703773 Ga\n0.500000 0.000000 0.296227 Ga\n0.000000 0.500000 0.280947 Ge\n0.500000 0.000000 0.719053 Ge\n",
"nsites": 6,
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},
{
"id": "mp-1212465",
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"structure_string": "K2 Ce2 Ag2 Te8\n1.0\n4.468011 0.000000 0.000000\n0.000000 4.472137 0.000000\n0.000000 0.000000 21.376489\nK Ce Ag Te\n2 2 2 8\ndirect\n0.523188 0.500000 0.649115 K\n0.023188 0.000000 0.350885 K\n0.505991 0.500000 0.097565 Ce\n0.005991 0.000000 0.902435 Ce\n0.525485 0.000000 0.499755 Ag\n0.025485 0.500000 0.500245 Ag\n0.505194 0.500000 0.945147 Te\n0.524797 0.500000 0.416286 Te\n0.507602 0.000000 0.791992 Te\n0.005194 0.000000 0.054853 Te\n0.508387 0.000000 0.208463 Te\n0.024797 0.000000 0.583714 Te\n0.007602 0.500000 0.208008 Te\n0.008387 0.500000 0.791537 Te\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Ce",
"Ag",
"Te"
],
"chemical_system": "Ag-Ce-K-Te",
"density": 6.200611853034907,
"density_atomic": 0.03277648120554798,
"volume": 427.13554002954595,
"volume_molar": 18.37335961183243,
"formula_full": "K2 Ce2 Ag2 Te8",
"formula_reduced": "KCeAgTe4",
"formula_anonymous": "ABCD4",
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"updated_at": "2021-11-28T01:37:58.048000Z",
"spacegroup": 31
},
{
"id": "mp-29055",
"created_at": "2022-09-04T14:47:09.414149Z",
"structure_string": "K2 Sb4\n1.0\n2.152104 7.189569 0.000000\n-2.152104 7.189569 0.000000\n0.000000 0.446518 7.170805\nK Sb\n2 4\ndirect\n0.634262 0.634262 0.370390 K\n0.365738 0.365738 0.629610 K\n0.314544 0.314544 0.128128 Sb\n0.685456 0.685456 0.871872 Sb\n0.052183 0.052183 0.819403 Sb\n0.947817 0.947817 0.180597 Sb\n",
"nsites": 6,
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"elements": [
"K",
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],
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"density": 4.229756375907083,
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"volume": 221.90343196087093,
"volume_molar": 22.272228373257462,
"formula_full": "K2 Sb4",
"formula_reduced": "KSb2",
"formula_anonymous": "AB2",
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"spacegroup": 12
},
{
"id": "mp-1272324",
"created_at": "2022-09-04T14:47:09.416663Z",
"structure_string": "Ta8 Cr4 O24\n1.0\n4.826353 -0.021960 0.042715\n0.102262 -4.872604 9.378965\n0.043914 -9.656656 0.047263\nTa Cr O\n8 4 24\ndirect\n0.505862 0.166165 0.170482 Ta\n0.499501 0.170982 0.667065 Ta\n0.997692 0.668100 0.161943 Ta\n0.003367 0.667411 0.666043 Ta\n0.494147 0.833813 0.829572 Ta\n0.500532 0.828975 0.332868 Ta\n0.996523 0.332661 0.333894 Ta\n0.002470 0.331973 0.838095 Ta\n0.499906 0.499937 0.000107 Cr\n0.000157 0.000020 0.500054 Cr\n0.499822 0.499807 0.500183 Cr\n0.999388 0.000192 0.999793 Cr\n0.311969 0.997860 0.342898 O\n0.313747 0.001766 0.844282 O\n0.194565 0.502250 0.846160 O\n0.174640 0.499050 0.337350 O\n0.805547 0.497729 0.153810 O\n0.825508 0.500939 0.662648 O\n0.686025 0.998228 0.155640 O\n0.688288 0.002114 0.657197 O\n0.290829 0.309236 0.205244 O\n0.306833 0.327582 0.692443 O\n0.203637 0.825808 0.684488 O\n0.192981 0.820411 0.186856 O\n0.776387 0.810495 0.987120 O\n0.789683 0.811489 0.481002 O\n0.796585 0.174145 0.315513 O\n0.806810 0.179754 0.812992 O\n0.223655 0.189472 0.012933 O\n0.210447 0.188553 0.518894 O\n0.713388 0.321861 0.992610 O\n0.705162 0.322123 0.490720 O\n0.286728 0.678068 0.007472 O\n0.294811 0.677936 0.509220 O\n0.709280 0.690764 0.794780 O\n0.693129 0.672329 0.307628 O\n",
"nsites": 36,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-O-Ta",
"density": 7.768387137049854,
"density_atomic": 0.08257512881408398,
"volume": 435.96662235978073,
"volume_molar": 7.29292324031212,
"formula_full": "Ta8 Cr4 O24",
"formula_reduced": "Ta2CrO6",
"formula_anonymous": "AB2C6",
"energy": -361.83046735,
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"total_magnetization": 4.5e-06,
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"updated_at": "2021-11-28T01:37:59.106000Z",
"spacegroup": 2
},
{
"id": "mp-1219797",
"created_at": "2022-09-04T14:47:09.427750Z",
"structure_string": "Ni6 Sn1 Te2\n1.0\n-1.897477 1.897477 9.681298\n1.897477 -1.897477 9.681298\n1.897477 1.897477 -9.681298\nNi Sn Te\n6 1 2\ndirect\n0.501075 0.501075 0.000000 Ni\n0.906556 0.406556 0.500000 Ni\n0.406556 0.906556 0.500000 Ni\n0.095409 0.595409 0.500000 Ni\n0.595409 0.095409 0.500000 Ni\n0.808853 0.808853 0.000000 Ni\n0.000351 0.000351 0.000000 Sn\n0.316225 0.316225 0.000000 Te\n0.679167 0.679167 0.000000 Te\n",
"nsites": 9,
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"elements": [
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"Sn",
"Te"
],
"chemical_system": "Ni-Sn-Te",
"density": 8.647313598461604,
"density_atomic": 0.06454994685558677,
"volume": 139.4269157205519,
"volume_molar": 9.32942791335356,
"formula_full": "Ni6 Sn1 Te2",
"formula_reduced": "Ni6SnTe2",
"formula_anonymous": "AB2C6",
"energy": -47.44068634,
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},
{
"id": "mp-1219390",
"created_at": "2022-09-04T14:47:09.434866Z",
"structure_string": "Sm2 Ga2 Fe15\n1.0\n4.258282 4.851166 0.000000\n-4.258282 4.851166 0.000000\n0.000000 1.038927 6.425033\nSm Ga Fe\n2 2 15\ndirect\n0.337914 0.337914 0.333637 Sm\n0.656731 0.656731 0.657769 Sm\n0.655888 0.152796 0.655825 Ga\n0.152796 0.655888 0.655825 Ga\n0.095847 0.095847 0.097282 Fe\n0.904402 0.904402 0.908413 Fe\n0.998943 0.711530 0.288574 Fe\n0.710150 0.290975 0.001251 Fe\n0.288626 0.003331 0.712036 Fe\n0.290975 0.710150 0.001251 Fe\n0.711530 0.998943 0.288574 Fe\n0.003331 0.288626 0.712036 Fe\n0.500734 0.000474 0.002306 Fe\n0.003938 0.003938 0.496655 Fe\n0.000474 0.500734 0.002306 Fe\n0.657654 0.657654 0.154454 Fe\n0.343652 0.846459 0.337468 Fe\n0.846459 0.343652 0.337468 Fe\n0.339954 0.339954 0.856867 Fe\n",
"nsites": 19,
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"elements": [
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"density": 7.993555656549225,
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"volume": 265.45194561380276,
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"formula_full": "Sm2 Ga2 Fe15",
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"spacegroup": 8
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{
"id": "mp-684768",
"created_at": "2022-09-04T14:47:09.437298Z",
"structure_string": "Sm4 O6\n1.0\n5.457020 0.000000 0.000000\n0.000000 5.457020 0.000000\n0.000000 0.000000 5.457020\nSm O\n4 6\ndirect\n0.750000 0.750000 0.250000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.250000 0.750000 Sm\n0.250000 0.250000 0.250000 Sm\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Sm4 O6",
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{
"id": "mp-504304",
"created_at": "2022-09-04T14:47:09.438735Z",
"structure_string": "Li4 Cu4 P4 O16\n1.0\n5.213809 0.000000 0.000000\n0.000000 6.104184 0.000000\n0.000000 0.000000 10.645819\nLi Cu P O\n4 4 4 16\ndirect\n0.299508 0.518311 0.827054 Li\n0.700492 0.018311 0.172946 Li\n0.200492 0.518311 0.327054 Li\n0.799508 0.018311 0.672946 Li\n0.182200 0.745784 0.585081 Cu\n0.817800 0.245784 0.414919 Cu\n0.317800 0.745784 0.085081 Cu\n0.682200 0.245784 0.914919 Cu\n0.804661 0.747511 0.927964 P\n0.304661 0.247511 0.572036 P\n0.695339 0.747511 0.427964 P\n0.195339 0.247511 0.072036 P\n0.774485 0.953570 0.349804 O\n0.600145 0.225076 0.570303 O\n0.681528 0.546468 0.860139 O\n0.225515 0.453570 0.650196 O\n0.796956 0.763179 0.564390 O\n0.818472 0.546468 0.360139 O\n0.274485 0.453570 0.150196 O\n0.296956 0.263179 0.935610 O\n0.899855 0.225076 0.070303 O\n0.100145 0.725076 0.929697 O\n0.203044 0.263179 0.435610 O\n0.318472 0.046468 0.139861 O\n0.181528 0.046468 0.639861 O\n0.725515 0.953570 0.849804 O\n0.399855 0.725076 0.429697 O\n0.703044 0.763179 0.064390 O\n",
"nsites": 28,
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"elements": [
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"density_atomic": 0.082641124823918,
"volume": 338.81436221565366,
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"formula_full": "Li4 Cu4 P4 O16",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
"energy": -185.79431127,
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{
"id": "mp-1199343",
"created_at": "2022-09-04T14:47:10.208373Z",
"structure_string": "Zn18 S18\n1.0\n-1.936941 -3.354880 0.000000\n1.936941 -3.354880 0.000000\n0.000000 -2.236586 56.347648\nZn S\n18 18\ndirect\n0.999995 0.999995 0.000015 Zn\n0.944439 0.944439 0.166682 Zn\n0.907403 0.907403 0.277791 Zn\n0.851849 0.851849 0.444454 Zn\n0.814807 0.814807 0.555579 Zn\n0.759256 0.759256 0.722233 Zn\n0.722212 0.722212 0.833364 Zn\n0.648149 0.648149 0.055554 Zn\n0.592588 0.592588 0.222236 Zn\n0.537034 0.537034 0.388897 Zn\n0.462960 0.462960 0.611121 Zn\n0.407405 0.407405 0.777785 Zn\n0.351852 0.351852 0.944443 Zn\n0.296295 0.296295 0.111115 Zn\n0.222221 0.222221 0.333336 Zn\n0.166667 0.166667 0.500000 Zn\n0.111106 0.111106 0.666683 Zn\n0.037039 0.037039 0.888884 Zn\n0.986119 0.986119 0.041643 S\n0.930581 0.930581 0.208257 S\n0.893526 0.893526 0.319421 S\n0.837992 0.837992 0.486023 S\n0.800930 0.800930 0.597210 S\n0.745401 0.745401 0.763797 S\n0.708345 0.708345 0.874965 S\n0.634273 0.634273 0.097181 S\n0.578699 0.578699 0.263904 S\n0.523163 0.523163 0.430511 S\n0.449083 0.449083 0.652752 S\n0.393519 0.393519 0.819442 S\n0.337959 0.337959 0.986123 S\n0.282423 0.282423 0.152730 S\n0.208345 0.208345 0.374965 S\n0.152775 0.152775 0.541676 S\n0.097235 0.097235 0.708294 S\n0.023175 0.023175 0.930474 S\n",
"nsites": 36,
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"elements": [
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"density": 3.9784254062085243,
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"volume": 732.3170933538738,
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"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
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"energy": -134.96373952,
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{
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},
{
"id": "mp-5476",
"created_at": "2022-09-04T14:47:09.453548Z",
"structure_string": "Cs8 Mg6 F20\n1.0\n3.116575 -7.382523 0.000000\n3.116575 7.382523 0.000000\n0.000000 0.000000 13.899735\nCs Mg F\n8 6 20\ndirect\n0.252952 0.747048 0.607817 Cs\n0.747048 0.252952 0.392183 Cs\n0.247048 0.752952 0.107817 Cs\n0.752952 0.247048 0.892183 Cs\n0.949042 0.050958 0.638619 Cs\n0.050958 0.949042 0.361381 Cs\n0.550958 0.449042 0.138619 Cs\n0.449042 0.550958 0.861381 Cs\n0.616780 0.383220 0.657570 Mg\n0.383220 0.616780 0.342430 Mg\n0.883220 0.116780 0.157570 Mg\n0.116780 0.883220 0.842430 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.613230 0.805718 0.459716 F\n0.805718 0.613230 0.540284 F\n0.886770 0.694282 0.959716 F\n0.694282 0.886770 0.040284 F\n0.386770 0.194282 0.540284 F\n0.194282 0.386770 0.459716 F\n0.113230 0.305718 0.040284 F\n0.305718 0.113230 0.959716 F\n0.474037 0.525963 0.642727 F\n0.525963 0.474037 0.357273 F\n0.025963 0.974037 0.142727 F\n0.974037 0.025963 0.857273 F\n0.748177 0.251823 0.649832 F\n0.251823 0.748177 0.350168 F\n0.359660 0.140340 0.750000 F\n0.140340 0.359660 0.250000 F\n0.640340 0.859660 0.250000 F\n0.859660 0.640340 0.750000 F\n0.248177 0.751823 0.850168 F\n0.751823 0.248177 0.149832 F\n",
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"updated_at": "2021-11-28T01:37:54.078000Z",
"spacegroup": 64
}
]
}