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{
"id": "mp-1192317",
"created_at": "2022-09-04T14:39:31.922664Z",
"structure_string": "Mn2 P4 O16\n1.0\n6.538442 0.000000 0.000000\n0.000000 7.846842 0.000000\n0.000000 5.849745 7.699818\nMn P O\n2 4 16\ndirect\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.718497 0.269817 0.630818 P\n0.218497 0.730183 0.869182 P\n0.281503 0.730183 0.369182 P\n0.781503 0.269817 0.130818 P\n0.715271 0.487396 0.465630 O\n0.215271 0.512604 0.034370 O\n0.284729 0.512604 0.534370 O\n0.784729 0.487396 0.965630 O\n0.628086 0.075988 0.656076 O\n0.128086 0.924012 0.843924 O\n0.371914 0.924012 0.343924 O\n0.871914 0.075988 0.156076 O\n0.819342 0.227835 0.788508 O\n0.319342 0.772165 0.711492 O\n0.180658 0.772165 0.211492 O\n0.680658 0.227835 0.288508 O\n0.808648 0.806718 0.073604 O\n0.308648 0.193282 0.426396 O\n0.191352 0.193282 0.926396 O\n0.691352 0.806718 0.573604 O\n",
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{
"id": "mp-1205135",
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"structure_string": "Pr5 P12 Ru19\n1.0\n6.332596 -10.968378 0.000000\n6.332596 10.968378 0.000000\n0.000000 0.000000 4.026313\nPr P Ru\n5 12 19\ndirect\n0.815886 0.000000 0.500000 Pr\n0.000000 0.815886 0.500000 Pr\n0.184114 0.184114 0.500000 Pr\n0.333333 0.666667 0.000000 Pr\n0.666667 0.333333 0.000000 Pr\n0.187778 0.000000 0.000000 P\n0.000000 0.187778 0.000000 P\n0.812222 0.812222 0.000000 P\n0.523822 0.694248 0.500000 P\n0.305752 0.829574 0.500000 P\n0.170426 0.476178 0.500000 P\n0.476178 0.170426 0.500000 P\n0.694248 0.523822 0.500000 P\n0.829574 0.305752 0.500000 P\n0.624865 0.000000 0.000000 P\n0.000000 0.624865 0.000000 P\n0.375135 0.375135 0.000000 P\n0.445304 0.000000 0.000000 Ru\n0.000000 0.445304 0.000000 Ru\n0.554696 0.554696 0.000000 Ru\n0.285221 0.000000 0.500000 Ru\n0.000000 0.285221 0.500000 Ru\n0.714779 0.714779 0.500000 Ru\n0.621540 0.805990 0.000000 Ru\n0.194010 0.815550 0.000000 Ru\n0.184450 0.378460 0.000000 Ru\n0.378460 0.184450 0.000000 Ru\n0.805990 0.621540 0.000000 Ru\n0.815550 0.194010 0.000000 Ru\n0.509200 0.875559 0.500000 Ru\n0.124441 0.633641 0.500000 Ru\n0.366359 0.490800 0.500000 Ru\n0.490800 0.366359 0.500000 Ru\n0.875559 0.509200 0.500000 Ru\n0.633641 0.124441 0.500000 Ru\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 36,
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"elements": [
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"P",
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],
"chemical_system": "P-Pr-Ru",
"density": 8.896299550648468,
"density_atomic": 0.06436366718727617,
"volume": 559.3217660400294,
"volume_molar": 9.356428903402346,
"formula_full": "Pr5 P12 Ru19",
"formula_reduced": "Pr5P12Ru19",
"formula_anonymous": "A5B12C19",
"energy": -294.50732318,
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"updated_at": "2021-11-28T01:34:41.619000Z",
"spacegroup": 189
},
{
"id": "mp-1192345",
"created_at": "2022-09-04T14:39:31.927942Z",
"structure_string": "Ag2 Bi2 W4 O16\n1.0\n5.587861 5.155058 0.000000\n-5.587861 5.155058 0.000000\n0.000000 4.507511 5.860144\nAg Bi W O\n2 2 4 16\ndirect\n0.687952 0.687952 0.487174 Ag\n0.312048 0.312048 0.512826 Ag\n0.716156 0.283844 0.000000 Bi\n0.283844 0.716156 0.000000 Bi\n0.157740 0.842260 0.500000 W\n0.842260 0.157740 0.500000 W\n0.783622 0.783622 0.973621 W\n0.216378 0.216378 0.026379 W\n0.898659 0.653212 0.764218 O\n0.653212 0.898659 0.764218 O\n0.101341 0.346788 0.235782 O\n0.346788 0.101341 0.235782 O\n0.794524 0.310867 0.640158 O\n0.310867 0.794524 0.640158 O\n0.205476 0.689133 0.359842 O\n0.689133 0.205476 0.359842 O\n0.441010 0.441010 0.845785 O\n0.558990 0.558990 0.154215 O\n0.047198 0.296915 0.906902 O\n0.296915 0.047198 0.906902 O\n0.952802 0.703085 0.093098 O\n0.703085 0.952802 0.093098 O\n0.021481 0.021481 0.656620 O\n0.978519 0.978519 0.343380 O\n",
"nsites": 24,
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"elements": [
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"W",
"O"
],
"chemical_system": "Ag-Bi-O-W",
"density": 7.992777992463719,
"density_atomic": 0.07108759273367356,
"volume": 337.6116573522881,
"volume_molar": 8.471437178301532,
"formula_full": "Ag2 Bi2 W4 O16",
"formula_reduced": "AgBi(WO4)2",
"formula_anonymous": "ABC2D8",
"energy": -188.9739228,
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"band_gap": 2.9907,
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"updated_at": "2021-11-28T01:34:39.090000Z",
"spacegroup": 12
},
{
"id": "mp-768866",
"created_at": "2022-09-04T14:39:31.936055Z",
"structure_string": "Sm8 Cu8 O20\n1.0\n3.651564 0.000000 0.000000\n0.000000 11.058912 0.000000\n0.000000 0.000000 12.746842\nSm Cu O\n8 8 20\ndirect\n0.217109 0.042989 0.670232 Sm\n0.213732 0.207910 0.996781 Sm\n0.713732 0.292090 0.496781 Sm\n0.717109 0.457011 0.170232 Sm\n0.282891 0.542989 0.670232 Sm\n0.286268 0.707910 0.996781 Sm\n0.786268 0.792090 0.496781 Sm\n0.782891 0.957011 0.170232 Sm\n0.339626 0.011403 0.385868 Cu\n0.156262 0.236899 0.282286 Cu\n0.656262 0.263101 0.782286 Cu\n0.839626 0.488597 0.885868 Cu\n0.160374 0.511403 0.385868 Cu\n0.343738 0.736899 0.282286 Cu\n0.843738 0.763101 0.782286 Cu\n0.660374 0.988597 0.885868 Cu\n0.277275 0.073632 0.237465 O\n0.722072 0.075324 0.023149 O\n0.369149 0.125246 0.833602 O\n0.723964 0.175709 0.645444 O\n0.215341 0.174396 0.431525 O\n0.715341 0.325604 0.931525 O\n0.223964 0.324291 0.145444 O\n0.869149 0.374754 0.333602 O\n0.222072 0.424676 0.523149 O\n0.777275 0.426368 0.737465 O\n0.222725 0.573632 0.237465 O\n0.777928 0.575324 0.023149 O\n0.130851 0.625246 0.833602 O\n0.776036 0.675709 0.645444 O\n0.284659 0.674396 0.431525 O\n0.784659 0.825604 0.931525 O\n0.276036 0.824291 0.145444 O\n0.630851 0.874754 0.333602 O\n0.277928 0.924676 0.523149 O\n0.722725 0.926368 0.737465 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
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"Cu",
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],
"chemical_system": "Cu-O-Sm",
"density": 6.552628716861187,
"density_atomic": 0.06993725445026333,
"volume": 514.7471155820366,
"volume_molar": 8.610776627330594,
"formula_full": "Sm8 Cu8 O20",
"formula_reduced": "Sm2Cu2O5",
"formula_anonymous": "A2B2C5",
"energy": -260.07994944,
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"updated_at": "2021-11-28T01:34:24.718000Z",
"spacegroup": 33
},
{
"id": "mp-8042",
"created_at": "2022-09-04T14:39:31.948284Z",
"structure_string": "Zr2 Ge2 O8\n1.0\n-2.463113 2.463113 5.366162\n2.463113 -2.463113 5.366162\n2.463113 2.463113 -5.366162\nZr Ge O\n2 2 8\ndirect\n0.250000 0.750000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.750000 0.250000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.564969 0.158793 0.060543 O\n0.254426 0.814969 0.906176 O\n0.908793 0.348250 0.093824 O\n0.098250 0.504426 0.939457 O\n0.651750 0.745574 0.560543 O\n0.841207 0.901750 0.406176 O\n0.495574 0.435031 0.593824 O\n0.185031 0.091207 0.439457 O\n",
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"elements": [
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"Ge",
"O"
],
"chemical_system": "Ge-O-Zr",
"density": 5.811092547836751,
"density_atomic": 0.09214861294194428,
"volume": 130.22442353592749,
"volume_molar": 6.535248407693435,
"formula_full": "Zr2 Ge2 O8",
"formula_reduced": "ZrGeO4",
"formula_anonymous": "ABC4",
"energy": -101.49819748,
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"updated_at": "2021-11-28T01:34:41.678000Z",
"spacegroup": 88
},
{
"id": "mp-1223345",
"created_at": "2022-09-04T14:39:31.923002Z",
"structure_string": "K1 Na1 Nb2 O6\n1.0\n2.879296 0.000000 2.889863\n2.884903 -4.002640 -2.895499\n2.884903 4.002640 -2.895499\nK Na Nb O\n1 1 2 6\ndirect\n0.498339 0.000523 0.500523 K\n0.502668 0.498941 0.998941 Na\n0.985579 0.007617 0.008010 Nb\n0.985579 0.508010 0.507617 Nb\n0.023451 0.239371 0.739371 O\n0.024520 0.736502 0.236502 O\n0.013765 0.243213 0.237008 O\n0.013765 0.737008 0.743213 O\n0.519257 0.993070 0.992655 O\n0.519257 0.492655 0.493070 O\n",
"nsites": 10,
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"elements": [
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"Na",
"Nb",
"O"
],
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"density": 4.278210509564782,
"density_atomic": 0.07491768966081719,
"volume": 133.47982359405452,
"volume_molar": 8.038342863033655,
"formula_full": "K1 Na1 Nb2 O6",
"formula_reduced": "KNaNb2O6",
"formula_anonymous": "ABC2D6",
"energy": -80.63119629,
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{
"id": "mp-22289",
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"structure_string": "Mn2 Co1 Ge1\n1.0\n3.511311 0.000000 2.027256\n1.170437 3.310496 2.027256\n0.000000 0.000000 4.054513\nMn Co Ge\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Mn\n0.500000 0.500000 0.500000 Co\n0.250000 0.250000 0.250000 Ge\n",
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{
"id": "mp-1246583",
"created_at": "2022-09-04T14:39:31.945390Z",
"structure_string": "Ca12 Ir8 N16\n1.0\n6.054801 0.000000 0.000000\n0.000000 9.380297 0.000000\n0.000000 0.000000 9.470026\nCa Ir N\n12 8 16\ndirect\n0.627428 0.162615 0.431827 Ca\n0.872572 0.837385 0.431827 Ca\n0.627428 0.337385 0.068173 Ca\n0.872572 0.662615 0.068173 Ca\n0.372572 0.837385 0.568173 Ca\n0.127428 0.162615 0.568173 Ca\n0.372572 0.662615 0.931827 Ca\n0.127428 0.337385 0.931827 Ca\n0.750000 0.500000 0.387652 Ca\n0.750000 0.000000 0.112348 Ca\n0.250000 0.500000 0.612348 Ca\n0.250000 0.000000 0.887652 Ca\n0.750000 0.500000 0.708933 Ir\n0.750000 0.000000 0.791067 Ir\n0.250000 0.500000 0.291067 Ir\n0.250000 0.000000 0.208933 Ir\n0.562439 0.250000 0.750000 Ir\n0.937561 0.750000 0.750000 Ir\n0.437561 0.750000 0.250000 Ir\n0.062439 0.250000 0.250000 Ir\n0.901007 0.361849 0.598283 N\n0.598993 0.638151 0.598283 N\n0.901007 0.138151 0.901717 N\n0.598993 0.861849 0.901717 N\n0.098993 0.638151 0.401717 N\n0.401007 0.361849 0.401717 N\n0.098993 0.861849 0.098283 N\n0.401007 0.138151 0.098283 N\n0.490906 0.432553 0.841237 N\n0.009094 0.567447 0.841237 N\n0.490906 0.067447 0.658763 N\n0.009094 0.932553 0.658763 N\n0.509094 0.567447 0.158763 N\n0.990906 0.432553 0.158763 N\n0.509094 0.932553 0.341237 N\n0.990906 0.067447 0.341237 N\n",
"nsites": 36,
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"elements": [
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"Ir",
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],
"chemical_system": "Ca-Ir-N",
"density": 6.924174154209169,
"density_atomic": 0.06693216394378984,
"volume": 537.8580024729678,
"volume_molar": 8.997379443846222,
"formula_full": "Ca12 Ir8 N16",
"formula_reduced": "Ca3(IrN2)2",
"formula_anonymous": "A2B3C4",
"energy": -244.87093906,
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"spacegroup": 52
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{
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{
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}