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{
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"results": [
{
"id": "mp-1101339",
"created_at": "2022-09-04T14:41:18.138456Z",
"structure_string": "Tb2 Ga2 O6\n1.0\n4.621320 -2.751299 0.000000\n4.621320 2.751299 0.000000\n2.983336 0.000000 4.475037\nTb Ga O\n2 2 6\ndirect\n0.750000 0.750000 0.750000 Tb\n0.250000 0.250000 0.250000 Tb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.843185 0.250000 0.656815 O\n0.750000 0.343185 0.156815 O\n0.343185 0.156815 0.750000 O\n0.656815 0.843185 0.250000 O\n0.250000 0.656815 0.843185 O\n0.156815 0.750000 0.343185 O\n",
"nsites": 10,
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{
"id": "mp-630234",
"created_at": "2022-09-04T14:41:18.142143Z",
"structure_string": "Li4 Ti6 Bi8 O24\n1.0\n2.855488 -16.437273 0.000000\n2.855488 16.437273 0.000000\n0.000000 0.000000 5.719008\nLi Ti Bi O\n4 6 8 24\ndirect\n0.926644 0.563777 0.228871 Li\n0.563777 0.926644 0.771129 Li\n0.426644 0.063777 0.271129 Li\n0.063777 0.426644 0.728871 Li\n0.365905 0.602783 0.979881 Ti\n0.011731 0.011731 0.500000 Ti\n0.602783 0.365905 0.020119 Ti\n0.102783 0.865905 0.479881 Ti\n0.865905 0.102783 0.520119 Ti\n0.511731 0.511731 0.000000 Ti\n0.319345 0.743218 0.372836 Bi\n0.932201 0.057242 0.030321 Bi\n0.057242 0.932201 0.969679 Bi\n0.432201 0.557242 0.469679 Bi\n0.243218 0.819345 0.872836 Bi\n0.819345 0.243218 0.127164 Bi\n0.557242 0.432201 0.530321 Bi\n0.743218 0.319345 0.627164 Bi\n0.011881 0.529262 0.261394 O\n0.456207 0.571452 0.919330 O\n0.338627 0.092117 0.220872 O\n0.592117 0.838627 0.720872 O\n0.753888 0.780073 0.247975 O\n0.838627 0.592117 0.279128 O\n0.092117 0.338627 0.779128 O\n0.071452 0.956207 0.419330 O\n0.860277 0.650900 0.758351 O\n0.650900 0.860277 0.241649 O\n0.571452 0.456207 0.080670 O\n0.330060 0.682412 0.024985 O\n0.511881 0.029262 0.238606 O\n0.360277 0.150900 0.741649 O\n0.780073 0.753888 0.752025 O\n0.182412 0.830060 0.524985 O\n0.253888 0.280073 0.252025 O\n0.830060 0.182412 0.475015 O\n0.529262 0.011881 0.738606 O\n0.956207 0.071452 0.580670 O\n0.150900 0.360277 0.258351 O\n0.029262 0.511881 0.761394 O\n0.280073 0.253888 0.747975 O\n0.682412 0.330060 0.975015 O\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "Bi-Li-O-Ti",
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"density_atomic": 0.0782327295373905,
"volume": 536.859703711687,
"volume_molar": 7.697725486008746,
"formula_full": "Li4 Ti6 Bi8 O24",
"formula_reduced": "Li2Ti3(BiO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -300.44888035,
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"updated_at": "2021-11-28T01:35:28.767000Z",
"spacegroup": 41
},
{
"id": "mp-775786",
"created_at": "2022-09-04T14:41:18.158038Z",
"structure_string": "Hf16 N16 O8\n1.0\n8.727450 0.000000 0.000000\n-2.904995 8.229543 0.000000\n-2.907039 -4.107939 7.136414\nHf N O\n16 16 8\ndirect\n0.219229 0.258511 0.970671 Hf\n0.996212 0.489361 0.990842 Hf\n0.752924 0.972788 0.720731 Hf\n0.251297 0.536335 0.785079 Hf\n0.538102 0.782422 0.243668 Hf\n0.031384 0.281845 0.252698 Hf\n0.987275 0.990607 0.483353 Hf\n0.507795 0.500589 0.511190 Hf\n0.513199 0.010363 0.004710 Hf\n0.720887 0.256076 0.471466 Hf\n0.289576 0.752732 0.539234 Hf\n0.468980 0.212540 0.752250 Hf\n0.954182 0.707985 0.740825 Hf\n0.741673 0.460354 0.208324 Hf\n0.249738 0.034814 0.296220 Hf\n0.779040 0.747109 0.032097 Hf\n0.275267 0.532999 0.050504 N\n0.259791 0.488953 0.533542 N\n0.770461 0.043881 0.512573 N\n0.531213 0.762944 0.987808 N\n0.462035 0.236456 0.010770 N\n0.969497 0.461342 0.730786 N\n0.223072 0.949361 0.487006 N\n0.730872 0.740957 0.771615 N\n0.993056 0.034138 0.261180 N\n0.772519 0.227224 0.238557 N\n0.739394 0.516393 0.466520 N\n0.542758 0.006491 0.771031 N\n0.760110 0.727405 0.273316 N\n0.956475 0.226718 0.968353 N\n0.730455 0.466568 0.953465 N\n0.507357 0.270947 0.540855 N\n0.481865 0.725277 0.450923 O\n0.235838 0.272256 0.728768 O\n0.053010 0.775867 0.036895 O\n0.447814 0.985914 0.222199 O\n0.224719 0.775056 0.760101 O\n0.019786 0.967862 0.740321 O\n0.274909 0.262112 0.226579 O\n0.036231 0.548447 0.272971 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 10.39279915543132,
"density_atomic": 0.0780399291783359,
"volume": 512.5581278859504,
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"formula_full": "Hf16 N16 O8",
"formula_reduced": "Hf2N2O",
"formula_anonymous": "AB2C2",
"energy": -433.52687563000006,
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"updated_at": "2021-11-28T01:35:17.961000Z",
"spacegroup": 1
},
{
"id": "mp-1226588",
"created_at": "2022-09-04T14:41:18.159422Z",
"structure_string": "Ce1 Ga1 Ni4\n1.0\n2.524689 -4.165841 0.000000\n2.524689 4.165841 0.000000\n0.000000 0.000000 4.070657\nCe Ga Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ga\n0.670662 0.329338 0.000000 Ni\n0.329338 0.670662 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.500000 0.500000 Ni\n",
"nsites": 6,
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"elements": [
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"Ga",
"Ni"
],
"chemical_system": "Ce-Ga-Ni",
"density": 8.622352634730218,
"density_atomic": 0.07007226686780323,
"volume": 85.62588693354913,
"volume_molar": 8.594185730227961,
"formula_full": "Ce1 Ga1 Ni4",
"formula_reduced": "CeGaNi4",
"formula_anonymous": "ABC4",
"energy": -34.92191774,
"energy_per_atom": -5.820319623333333,
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"updated_at": "2021-11-28T01:35:14.438000Z",
"spacegroup": 65
},
{
"id": "mp-776073",
"created_at": "2022-09-04T14:41:19.271652Z",
"structure_string": "Li8 Ti6 Nb4 Co6 O32\n1.0\n6.014678 0.024386 -0.017372\n-3.013943 5.153485 9.847751\n-0.042457 -10.364817 0.018096\nLi Ti Nb Co O\n8 6 4 6 32\ndirect\n0.949731 0.903683 0.619794 Li\n0.449776 0.903686 0.119729 Li\n0.492062 0.985834 0.493821 Li\n0.992040 0.985726 0.993775 Li\n0.750146 0.495108 0.746319 Li\n0.250088 0.495090 0.246301 Li\n0.203322 0.407290 0.537119 Li\n0.703301 0.407262 0.037169 Li\n0.133732 0.733844 0.778047 Ti\n0.633697 0.733816 0.278093 Ti\n0.377775 0.220650 0.188804 Ti\n0.877801 0.220612 0.688712 Ti\n0.626729 0.219931 0.437021 Ti\n0.126623 0.219931 0.937048 Ti\n0.750552 0.499713 0.416219 Nb\n0.250250 0.499672 0.916197 Nb\n0.520684 0.988091 0.818768 Nb\n0.020895 0.987937 0.318701 Nb\n0.850078 0.208981 0.189467 Co\n0.852319 0.708901 0.025085 Co\n0.597174 0.708914 0.769965 Co\n0.350020 0.209036 0.689414 Co\n0.352349 0.708853 0.524987 Co\n0.097624 0.708992 0.269830 Co\n0.444716 0.332998 0.406701 O\n0.944764 0.333063 0.906736 O\n0.532100 0.106823 0.227213 O\n0.032106 0.106853 0.727208 O\n0.661440 0.305249 0.649562 O\n0.161425 0.305227 0.149534 O\n0.908077 0.797831 0.895572 O\n0.407844 0.797970 0.395530 O\n0.796660 0.103137 0.469733 O\n0.296747 0.103112 0.969681 O\n0.038788 0.579859 0.373440 O\n0.538553 0.580114 0.873517 O\n0.283724 0.608581 0.644623 O\n0.784168 0.608710 0.145034 O\n0.647633 0.853020 0.686388 O\n0.147767 0.853111 0.186140 O\n0.553153 0.588747 0.376786 O\n0.052880 0.588730 0.876977 O\n0.800578 0.588930 0.623567 O\n0.300495 0.588834 0.123582 O\n0.654330 0.337540 0.186578 O\n0.154337 0.337688 0.686651 O\n0.884346 0.337609 0.416924 O\n0.384299 0.337572 0.916856 O\n0.190359 0.849508 0.690757 O\n0.690351 0.849260 0.190585 O\n0.407046 0.850171 0.909646 O\n0.907141 0.850284 0.409673 O\n0.048489 0.093287 0.213629 O\n0.548622 0.093328 0.713590 O\n0.297912 0.093498 0.462400 O\n0.797916 0.093480 0.962334 O\n",
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],
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"formula_full": "Li8 Ti6 Nb4 Co6 O32",
"formula_reduced": "Li4Ti3Nb2Co3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -454.69559315,
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"updated_at": "2021-11-28T01:35:17.050000Z",
"spacegroup": 8
},
{
"id": "mp-726245",
"created_at": "2022-09-04T14:41:19.451064Z",
"structure_string": "La1 Nb2 O7\n1.0\n3.935417 0.000000 0.000000\n0.000000 3.935417 0.000000\n0.000000 0.000000 10.610505\nLa Nb O\n1 2 7\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.779477 Nb\n0.500000 0.500000 0.220523 Nb\n0.500000 0.000000 0.830458 O\n0.000000 0.500000 0.830458 O\n0.500000 0.000000 0.169542 O\n0.000000 0.500000 0.169542 O\n0.500000 0.500000 0.614425 O\n0.500000 0.500000 0.385575 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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"density_atomic": 0.060853061309160024,
"volume": 164.33027007787908,
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"formula_full": "La1 Nb2 O7",
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"updated_at": "2021-11-28T01:35:11.804000Z",
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},
{
"id": "mp-1173580",
"created_at": "2022-09-04T14:41:17.540547Z",
"structure_string": "Re12 Se8 Br20\n1.0\n10.745264 0.000000 0.000000\n2.156007 10.577731 0.000000\n0.939701 0.882406 15.314776\nRe Se Br\n12 8 20\ndirect\n0.978067 0.985192 0.750038 Re\n0.834215 0.020923 0.880516 Re\n0.016151 0.182080 0.150521 Re\n0.581709 0.325784 0.497384 Re\n0.337754 0.426931 0.502269 Re\n0.501154 0.528161 0.389903 Re\n0.475474 0.459548 0.630894 Re\n0.633308 0.551065 0.513267 Re\n0.397890 0.652394 0.517983 Re\n0.030191 0.846483 0.864912 Re\n0.207196 0.008818 0.141077 Re\n0.991819 0.973941 0.223776 Re\n0.131569 0.099357 0.281575 Se\n0.817009 0.156425 0.226344 Se\n0.423718 0.249306 0.608740 Se\n0.843462 0.216960 0.917497 Se\n0.729264 0.421187 0.388261 Se\n0.243569 0.561799 0.626160 Se\n0.165735 0.802905 0.166020 Se\n0.513244 0.682337 0.265744 Se\n0.627746 0.000958 0.836448 Br\n0.104545 0.143150 0.735962 Br\n0.706424 0.104720 0.478419 Br\n0.452414 0.298900 0.363590 Br\n0.187629 0.194702 0.023888 Br\n0.142982 0.337357 0.481555 Br\n0.720131 0.347283 0.628019 Br\n0.998054 0.643710 0.825526 Br\n0.461548 0.433686 0.795019 Br\n0.629842 0.607573 0.138335 Br\n0.961969 0.416796 0.140833 Br\n0.251855 0.622783 0.395721 Br\n0.816441 0.657100 0.504244 Br\n0.850883 0.849086 0.001372 Br\n0.529641 0.688360 0.644477 Br\n0.227228 0.881546 0.914018 Br\n0.317881 0.883842 0.501349 Br\n0.843656 0.828151 0.254892 Br\n0.885487 0.883959 0.645750 Br\n0.431148 0.024738 0.147704 Br\n",
"nsites": 40,
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"elements": [
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],
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"density": 4.2586972135628995,
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"volume": 1740.685283101581,
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"formula_full": "Re12 Se8 Br20",
"formula_reduced": "Re3Se2Br5",
"formula_anonymous": "A2B3C5",
"energy": -231.35357378,
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"spacegroup": 1
},
{
"id": "mp-570727",
"created_at": "2022-09-04T14:41:17.584458Z",
"structure_string": "Sb4 C4 N4 Cl24\n1.0\n8.082896 0.000000 0.000000\n0.000000 10.127009 0.000000\n0.000000 0.000000 13.408510\nSb C N Cl\n4 4 4 24\ndirect\n0.791306 0.250000 0.583072 Sb\n0.291306 0.750000 0.916928 Sb\n0.208694 0.750000 0.416928 Sb\n0.708694 0.250000 0.083072 Sb\n0.655385 0.750000 0.055202 C\n0.155385 0.250000 0.444798 C\n0.344615 0.250000 0.944798 C\n0.844615 0.750000 0.555202 C\n0.460322 0.250000 0.996663 N\n0.039678 0.250000 0.496663 N\n0.539678 0.750000 0.003337 N\n0.960322 0.750000 0.503337 N\n0.714764 0.415377 0.466245 Cl\n0.465968 0.750000 0.332327 Cl\n0.082711 0.585152 0.315576 Cl\n0.034032 0.750000 0.832327 Cl\n0.313971 0.250000 0.374070 Cl\n0.965968 0.250000 0.167673 Cl\n0.813971 0.750000 0.125930 Cl\n0.082711 0.914848 0.315576 Cl\n0.285236 0.584623 0.533755 Cl\n0.214764 0.915377 0.033755 Cl\n0.917289 0.085152 0.684424 Cl\n0.214764 0.584623 0.033755 Cl\n0.534032 0.250000 0.667673 Cl\n0.714764 0.084623 0.466245 Cl\n0.917289 0.414848 0.684424 Cl\n0.686029 0.750000 0.625930 Cl\n0.285236 0.915377 0.533755 Cl\n0.186029 0.250000 0.874070 Cl\n0.582711 0.414848 0.184424 Cl\n0.417289 0.914848 0.815576 Cl\n0.582711 0.085152 0.184424 Cl\n0.785236 0.415377 0.966245 Cl\n0.785236 0.084623 0.966245 Cl\n0.417289 0.585152 0.815576 Cl\n",
"nsites": 36,
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"N",
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],
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"density": 2.1816250372659525,
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"volume": 1097.5611020302365,
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"formula_full": "Sb4 C4 N4 Cl24",
"formula_reduced": "SbCNCl6",
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"energy": -159.76649826000002,
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"spacegroup": 62
},
{
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}