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{
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"results": [
{
"id": "mp-1639919",
"created_at": "2022-09-04T14:45:28.955681Z",
"structure_string": "Li4 Mn8 O12\n1.0\n2.743560 4.459942 0.094440\n-2.743657 4.460019 -0.094592\n-1.472888 -0.000171 9.981084\nLi Mn O\n4 8 12\ndirect\n0.410110 0.410570 0.749961 Li\n0.579321 0.579503 0.250016 Li\n0.753040 0.752967 0.749945 Li\n0.262832 0.263025 0.249993 Li\n0.334341 0.832774 0.499991 Mn\n0.832667 0.334085 0.000045 Mn\n0.995956 0.505896 0.500065 Mn\n0.505761 0.995721 0.999937 Mn\n0.080229 0.080326 0.750018 Mn\n0.921649 0.921661 0.250014 Mn\n0.173013 0.655174 0.998141 Mn\n0.655363 0.173214 0.501835 Mn\n0.031136 0.781900 0.620732 O\n0.233772 0.928941 0.115161 O\n0.781822 0.030817 0.879313 O\n0.929142 0.233885 0.384859 O\n0.135169 0.381633 0.880070 O\n0.627506 0.900405 0.382466 O\n0.381808 0.135392 0.619886 O\n0.900383 0.627262 0.117593 O\n0.432794 0.729188 0.882132 O\n0.265330 0.547587 0.378322 O\n0.729373 0.433002 0.617854 O\n0.547482 0.265072 0.121651 O\n",
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],
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"spacegroup": 5
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{
"id": "mp-1022101",
"created_at": "2022-09-04T14:45:29.070289Z",
"structure_string": "Mg12 Cu2 Mo2\n1.0\n4.809932 0.000000 0.000000\n0.000000 6.066912 0.000000\n0.000000 0.000000 10.554554\nMg Cu Mo\n12 2 2\ndirect\n0.000000 0.263948 0.091177 Mg\n0.000000 0.736052 0.091177 Mg\n0.000000 0.000000 0.333890 Mg\n0.500000 0.740193 0.415018 Mg\n0.500000 0.259807 0.415018 Mg\n0.500000 0.000000 0.165859 Mg\n0.000000 0.763948 0.591177 Mg\n0.000000 0.236052 0.591177 Mg\n0.000000 0.500000 0.833890 Mg\n0.500000 0.240193 0.915018 Mg\n0.500000 0.759807 0.915018 Mg\n0.500000 0.500000 0.665859 Mg\n0.000000 0.500000 0.317349 Cu\n0.000000 0.000000 0.817349 Cu\n0.500000 0.500000 0.170512 Mo\n0.500000 0.000000 0.670512 Mo\n",
"nsites": 16,
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"elements": [
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"Cu",
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],
"chemical_system": "Cu-Mg-Mo",
"density": 3.292169132937055,
"density_atomic": 0.05194855410427363,
"volume": 307.9970227445413,
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"formula_full": "Mg12 Cu2 Mo2",
"formula_reduced": "Mg6CuMo",
"formula_anonymous": "ABC6",
"energy": -45.49716176,
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"updated_at": "2021-11-28T01:37:04.332000Z",
"spacegroup": 38
},
{
"id": "mp-1223034",
"created_at": "2022-09-04T14:45:28.872159Z",
"structure_string": "K2 Ta2 W2 O14\n1.0\n-3.733087 3.759840 5.273729\n3.733087 -3.759840 5.273729\n3.733087 3.759840 -5.273729\nK Ta W O\n2 2 2 14\ndirect\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.500000 K\n0.500000 0.000000 0.500000 Ta\n0.000000 0.000000 0.000000 Ta\n0.500000 0.000000 0.000000 W\n0.500000 0.500000 0.500000 W\n0.811850 0.061850 0.750000 O\n0.443084 0.693084 0.750000 O\n0.803953 0.686839 0.746893 O\n0.439946 0.057060 0.753107 O\n0.803953 0.057060 0.117114 O\n0.439946 0.686839 0.382886 O\n0.188150 0.938150 0.250000 O\n0.556916 0.306916 0.250000 O\n0.196047 0.313161 0.253107 O\n0.560054 0.942940 0.246893 O\n0.196047 0.942940 0.882886 O\n0.560054 0.313161 0.617114 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 20,
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"elements": [
"K",
"Ta",
"W",
"O"
],
"chemical_system": "K-O-Ta-W",
"density": 5.786476258110479,
"density_atomic": 0.0675483461213004,
"volume": 296.0842292731322,
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"formula_full": "K2 Ta2 W2 O14",
"formula_reduced": "KTaWO7",
"formula_anonymous": "ABCD7",
"energy": -166.07770687,
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"updated_at": "2021-11-28T01:37:04.207000Z",
"spacegroup": 74
},
{
"id": "mp-1093650",
"created_at": "2022-09-04T14:45:28.876484Z",
"structure_string": "Mn1 Pd2 Au1\n1.0\n-4.911908 5.317578 7.528562\n4.911908 -5.317578 7.528562\n4.911908 5.317578 -7.528562\nMn Pd Au\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.235595 0.235595 Pd\n0.000000 0.764405 0.764405 Pd\n0.000000 0.500000 0.500000 Au\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Au-Mn-Pd",
"density": 0.9811317892242197,
"density_atomic": 0.00508538544643425,
"volume": 786.5677129360379,
"volume_molar": 118.42053711430233,
"formula_full": "Mn1 Pd2 Au1",
"formula_reduced": "MnPd2Au",
"formula_anonymous": "ABC2",
"energy": -14.98726654,
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"updated_at": "2021-11-28T01:37:02.667000Z",
"spacegroup": 71
},
{
"id": "mp-1370002",
"created_at": "2022-09-04T14:45:28.885179Z",
"structure_string": "Ca6 Ni4 O14\n1.0\n5.371383 0.000000 0.000000\n0.000000 5.158677 -1.391470\n0.000000 -0.072041 9.991183\nCa Ni O\n6 4 14\ndirect\n0.701662 0.762454 0.000000 Ca\n0.201662 0.237546 0.000000 Ca\n0.790892 0.572632 0.630542 Ca\n0.290892 0.427368 0.369458 Ca\n0.790892 0.942089 0.369458 Ca\n0.290892 0.057911 0.630542 Ca\n0.749056 0.347033 0.195462 Ni\n0.249056 0.652967 0.804538 Ni\n0.249056 0.848428 0.195462 Ni\n0.749056 0.151572 0.804538 Ni\n0.747130 0.005889 0.606789 O\n0.247130 0.994111 0.393211 O\n0.247130 0.600900 0.606789 O\n0.747130 0.399100 0.393211 O\n0.033602 0.349457 0.775092 O\n0.533602 0.650543 0.224908 O\n0.533602 0.425635 0.775092 O\n0.033602 0.574365 0.224908 O\n0.958720 0.874480 0.833846 O\n0.458720 0.125520 0.166154 O\n0.759537 0.327556 0.000000 O\n0.259537 0.672444 0.000000 O\n0.958720 0.040633 0.166154 O\n0.458720 0.959367 0.833846 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"O"
],
"chemical_system": "Ca-Ni-O",
"density": 4.202185808560993,
"density_atomic": 0.08685910605242651,
"volume": 276.3095441658593,
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"formula_full": "Ca6 Ni4 O14",
"formula_reduced": "Ca3Ni2O7",
"formula_anonymous": "A2B3C7",
"energy": -153.25385518000002,
"energy_per_atom": -6.385577299166667,
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"updated_at": "2021-11-28T01:36:58.401000Z",
"spacegroup": 36
},
{
"id": "mp-1209583",
"created_at": "2022-09-04T14:45:28.891409Z",
"structure_string": "Rb4 La2 Nb10 O30\n1.0\n12.879674 0.000000 0.000000\n0.000000 12.879674 0.000000\n0.000000 0.000000 3.985175\nRb La Nb O\n4 2 10 30\ndirect\n0.669501 0.169501 0.500000 Rb\n0.330499 0.830499 0.500000 Rb\n0.169501 0.330499 0.500000 Rb\n0.830499 0.669501 0.500000 Rb\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.500000 La\n0.500000 0.000000 0.000000 Nb\n0.000000 0.500000 0.000000 Nb\n0.213938 0.075699 0.000000 Nb\n0.786062 0.924301 0.000000 Nb\n0.075699 0.786062 0.000000 Nb\n0.713938 0.424301 0.000000 Nb\n0.924301 0.213938 0.000000 Nb\n0.286062 0.575699 0.000000 Nb\n0.575699 0.713938 0.000000 Nb\n0.424301 0.286062 0.000000 Nb\n0.191878 0.078041 0.500000 O\n0.808122 0.921959 0.500000 O\n0.078041 0.808122 0.500000 O\n0.691878 0.421959 0.500000 O\n0.921959 0.191878 0.500000 O\n0.308122 0.578041 0.500000 O\n0.578041 0.691878 0.500000 O\n0.421959 0.308122 0.500000 O\n0.213711 0.713711 0.000000 O\n0.786289 0.286289 0.000000 O\n0.713711 0.786289 0.000000 O\n0.286289 0.213711 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.059236 0.132986 0.000000 O\n0.940764 0.867014 0.000000 O\n0.132986 0.940764 0.000000 O\n0.559236 0.367014 0.000000 O\n0.867014 0.059236 0.000000 O\n0.440764 0.632986 0.000000 O\n0.632986 0.559236 0.000000 O\n0.367014 0.440764 0.000000 O\n0.343535 0.001404 0.000000 O\n0.656465 0.998596 0.000000 O\n0.001404 0.656465 0.000000 O\n0.843535 0.498596 0.000000 O\n0.998596 0.343535 0.000000 O\n0.156465 0.501404 0.000000 O\n0.501404 0.843535 0.000000 O\n0.498596 0.156465 0.000000 O\n",
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"elements": [
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],
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"density": 5.0958398343462195,
"density_atomic": 0.06958260652923436,
"volume": 661.0847494003204,
"volume_molar": 8.65466394603925,
"formula_full": "Rb4 La2 Nb10 O30",
"formula_reduced": "Rb2LaNb5O15",
"formula_anonymous": "AB2C5D15",
"energy": -405.69704829,
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"updated_at": "2021-11-28T01:37:12.690000Z",
"spacegroup": 127
},
{
"id": "mp-11338",
"created_at": "2022-09-04T14:45:28.894960Z",
"structure_string": "Sc6 Si6 Ni4\n1.0\n1.990406 -4.835747 0.000000\n1.990406 4.835747 0.000000\n0.000000 0.000000 13.076102\nSc Si Ni\n6 6 4\ndirect\n0.917265 0.082735 0.888387 Sc\n0.082735 0.917265 0.111613 Sc\n0.082735 0.917265 0.388387 Sc\n0.638467 0.361533 0.750000 Sc\n0.917265 0.082735 0.611613 Sc\n0.361533 0.638467 0.250000 Sc\n0.659624 0.340376 0.250000 Si\n0.340376 0.659624 0.750000 Si\n0.616480 0.383520 0.539024 Si\n0.383520 0.616480 0.460976 Si\n0.383520 0.616480 0.039024 Si\n0.616480 0.383520 0.960976 Si\n0.791966 0.208034 0.403957 Ni\n0.208034 0.791966 0.596043 Ni\n0.791966 0.208034 0.096043 Ni\n0.208034 0.791966 0.903957 Ni\n",
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"formula_full": "Sc6 Si6 Ni4",
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{
"id": "mp-1100858",
"created_at": "2022-09-04T14:45:28.911665Z",
"structure_string": "Yb8 Pb2 S16\n1.0\n4.906857 0.000000 0.000000\n0.000000 7.460041 0.695484\n0.000000 2.150006 16.762942\nYb Pb S\n8 2 16\ndirect\n0.250000 0.118376 0.757585 Yb\n0.250000 0.652993 0.051343 Yb\n0.250000 0.524905 0.748567 Yb\n0.250000 0.372517 0.443817 Yb\n0.750000 0.341508 0.948141 Yb\n0.750000 0.876594 0.242070 Yb\n0.750000 0.620345 0.554723 Yb\n0.750000 0.469135 0.249888 Yb\n0.250000 0.887993 0.398377 Pb\n0.750000 0.104078 0.601232 Pb\n0.250000 0.091824 0.596367 S\n0.250000 0.637348 0.291281 S\n0.250000 0.566955 0.899828 S\n0.250000 0.755086 0.596564 S\n0.250000 0.093515 0.137166 S\n0.250000 0.232905 0.895001 S\n0.250000 0.431828 0.596239 S\n0.250000 0.892570 0.896812 S\n0.750000 0.111210 0.104431 S\n0.750000 0.237655 0.402252 S\n0.750000 0.437542 0.097997 S\n0.750000 0.919489 0.865855 S\n0.750000 0.560991 0.402381 S\n0.750000 0.769549 0.103396 S\n0.750000 0.358165 0.706802 S\n0.750000 0.900624 0.403184 S\n",
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"density": 6.331714110514863,
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"volume": 606.2762350922168,
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"formula_full": "Yb8 Pb2 S16",
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{
"id": "mp-1379105",
"created_at": "2022-09-04T14:45:28.914299Z",
"structure_string": "Zn6 Co12 O24\n1.0\n2.903419 5.092057 0.000000\n-2.903419 5.092057 0.000000\n0.000000 0.083074 14.246247\nZn Co O\n6 12 24\ndirect\n0.159800 0.159800 0.958273 Zn\n0.834067 0.834067 0.667894 Zn\n0.666850 0.666850 0.833099 Zn\n0.166726 0.166726 0.332360 Zn\n0.000260 0.000260 0.500245 Zn\n0.333339 0.333339 0.166051 Zn\n0.170915 0.665134 0.834967 Co\n0.495771 0.495771 0.622179 Co\n0.500238 0.500238 0.998737 Co\n0.665134 0.170915 0.834967 Co\n0.499221 0.999645 0.500452 Co\n0.828672 0.828672 0.289433 Co\n0.999645 0.499221 0.500452 Co\n0.830840 0.333854 0.165272 Co\n0.171724 0.171724 0.712320 Co\n0.333854 0.830840 0.165272 Co\n0.504732 0.504732 0.377274 Co\n0.838399 0.838399 0.041271 Co\n0.340989 0.792461 0.915294 O\n0.489187 0.489187 0.756979 O\n0.792461 0.340989 0.915294 O\n0.351825 0.351825 0.913269 O\n0.657403 0.149012 0.576984 O\n0.994777 0.994777 0.761689 O\n0.822294 0.822294 0.423856 O\n0.516888 0.009757 0.758336 O\n0.149012 0.657403 0.576984 O\n0.847313 0.847313 0.908772 O\n0.673275 0.673275 0.574359 O\n0.009757 0.516888 0.758336 O\n0.987202 0.484429 0.242281 O\n0.326687 0.326687 0.425755 O\n0.851130 0.341759 0.423250 O\n0.484429 0.987202 0.242281 O\n0.157724 0.157724 0.096367 O\n0.177414 0.177414 0.576285 O\n0.004671 0.004671 0.239137 O\n0.341759 0.851130 0.423250 O\n0.651248 0.651248 0.085561 O\n0.197401 0.668493 0.082318 O\n0.507941 0.507941 0.241554 O\n0.668493 0.197401 0.082318 O\n",
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"formula_full": "Zn6 Co12 O24",
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{
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}