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{
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{
"id": "mp-1219885",
"created_at": "2022-09-04T14:43:16.454782Z",
"structure_string": "Pr4 V2 Fe2 O12\n1.0\n5.686081 0.000000 0.000000\n0.000000 5.527208 0.000000\n0.000000 5.521682 7.928139\nPr V Fe O\n4 2 2 12\ndirect\n0.554131 0.737352 0.749830 Pr\n0.054131 0.262648 0.750170 Pr\n0.445869 0.262648 0.250170 Pr\n0.945869 0.737352 0.249830 Pr\n0.000000 0.000000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.975109 0.838192 0.751595 O\n0.475109 0.161808 0.748405 O\n0.024891 0.161808 0.248405 O\n0.524891 0.838192 0.251595 O\n0.792530 0.250839 0.953192 O\n0.292530 0.749161 0.546808 O\n0.207723 0.345017 0.452710 O\n0.707723 0.654983 0.047290 O\n0.207470 0.749161 0.046808 O\n0.707470 0.250839 0.453192 O\n0.792277 0.654983 0.547290 O\n0.292277 0.345017 0.952710 O\n",
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{
"id": "mp-780493",
"created_at": "2022-09-04T14:43:16.470700Z",
"structure_string": "Li16 Cr2 O12\n1.0\n2.786266 -4.825955 0.000000\n2.786266 4.825955 0.000000\n0.000000 0.000000 10.867692\nLi Cr O\n16 2 12\ndirect\n0.000000 0.685442 0.767075 Li\n0.000000 0.609683 0.128651 Li\n0.000000 0.390317 0.628651 Li\n0.000000 0.314558 0.267075 Li\n0.333333 0.666667 0.407382 Li\n0.333333 0.666667 0.907382 Li\n0.314558 0.314558 0.767075 Li\n0.390317 0.390317 0.128651 Li\n0.609683 0.609683 0.628651 Li\n0.314558 0.000000 0.267075 Li\n0.685442 0.685442 0.267075 Li\n0.390317 0.000000 0.628651 Li\n0.666667 0.333333 0.907382 Li\n0.666667 0.333333 0.407382 Li\n0.609683 0.000000 0.128651 Li\n0.685442 0.000000 0.767075 Li\n0.000000 0.000000 0.994581 Cr\n0.000000 0.000000 0.494581 Cr\n0.000000 0.690382 0.949859 O\n0.000000 0.309618 0.449859 O\n0.333333 0.666667 0.217160 O\n0.000000 0.000000 0.165236 O\n0.000000 0.000000 0.665236 O\n0.333333 0.666667 0.717160 O\n0.309618 0.309618 0.949859 O\n0.309618 0.000000 0.449859 O\n0.690382 0.690382 0.449859 O\n0.666667 0.333333 0.717160 O\n0.666667 0.333333 0.217160 O\n0.690382 0.000000 0.949859 O\n",
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"volume": 292.26254426556636,
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"formula_full": "Li16 Cr2 O12",
"formula_reduced": "Li8CrO6",
"formula_anonymous": "AB6C8",
"energy": -173.29216452999998,
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"spacegroup": 185
},
{
"id": "mp-1028539",
"created_at": "2022-09-04T14:43:16.473110Z",
"structure_string": "Te4 Mo2 W2 Se4\n1.0\n1.718830 -2.977100 0.000000\n1.718830 2.977100 0.000000\n0.000000 0.000000 39.143377\nTe Mo W Se\n4 2 2 4\ndirect\n0.000000 0.000000 0.705216 Te\n0.333333 0.666667 0.422251 Te\n0.333333 0.666667 0.516992 Te\n0.000000 0.000000 0.609895 Te\n0.000000 0.000000 0.469621 Mo\n0.333333 0.666667 0.281802 Mo\n0.000000 0.000000 0.093919 W\n0.333333 0.666667 0.657583 W\n0.000000 0.000000 0.323622 Se\n0.333333 0.666667 0.052014 Se\n0.333333 0.666667 0.135834 Se\n0.000000 0.000000 0.239998 Se\n",
"nsites": 12,
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"elements": [
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"W",
"Se"
],
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"density": 5.744272318305373,
"density_atomic": 0.029954812939726672,
"volume": 400.60340300390794,
"volume_molar": 20.10408401520451,
"formula_full": "Te4 Mo2 W2 Se4",
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"formula_anonymous": "ABC2D2",
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"spacegroup": 156
},
{
"id": "mp-1206478",
"created_at": "2022-09-04T14:43:16.486700Z",
"structure_string": "Eu1 Mg2 P2\n1.0\n2.164643 -3.749272 0.000000\n2.164643 3.749272 0.000000\n0.000000 0.000000 7.193098\nEu Mg P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.333333 0.666667 0.631990 Mg\n0.666667 0.333333 0.368010 Mg\n0.333333 0.666667 0.258552 P\n0.666667 0.333333 0.741448 P\n",
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"volume": 116.75599862278025,
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"formula_full": "Eu1 Mg2 P2",
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"spacegroup": 164
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{
"id": "mp-1197777",
"created_at": "2022-09-04T14:43:16.501453Z",
"structure_string": "Mn2 Tl4 H24 S4 O28\n1.0\n0.050333 0.000000 6.339344\n9.048295 0.000000 -2.587660\n0.000000 12.843190 0.000000\nMn Tl H S O\n2 4 24 4 28\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.344147 0.618726 0.136628 Tl\n0.655853 0.881274 0.636628 Tl\n0.655853 0.381274 0.863372 Tl\n0.344147 0.118726 0.363372 Tl\n0.327274 0.721704 0.400864 H\n0.672726 0.778296 0.900864 H\n0.672726 0.278296 0.599136 H\n0.327274 0.221704 0.099136 H\n0.095026 0.748563 0.368713 H\n0.904974 0.751437 0.868713 H\n0.904974 0.251437 0.631287 H\n0.095026 0.248563 0.131287 H\n0.927648 0.224064 0.395674 H\n0.072352 0.275936 0.895674 H\n0.072352 0.775936 0.604326 H\n0.927648 0.724064 0.104326 H\n0.991242 0.348714 0.309161 H\n0.008758 0.151286 0.809161 H\n0.008758 0.651286 0.690839 H\n0.991242 0.848714 0.190839 H\n0.349281 0.400940 0.565939 H\n0.650719 0.099060 0.065939 H\n0.650719 0.599060 0.434061 H\n0.349281 0.900940 0.934061 H\n0.334160 0.524476 0.646622 H\n0.665840 0.975524 0.146622 H\n0.665840 0.475524 0.353378 H\n0.334160 0.024476 0.853378 H\n0.734871 0.905033 0.359967 S\n0.265129 0.594967 0.859967 S\n0.265129 0.094967 0.640033 S\n0.734871 0.405033 0.140033 S\n0.594177 0.916007 0.268817 O\n0.405823 0.583993 0.768817 O\n0.405823 0.083993 0.731183 O\n0.594177 0.416007 0.231183 O\n0.781492 0.042798 0.423483 O\n0.218508 0.457202 0.923483 O\n0.218508 0.957202 0.576517 O\n0.781492 0.542798 0.076517 O\n0.612324 0.779403 0.427440 O\n0.387676 0.720597 0.927440 O\n0.387676 0.220597 0.572560 O\n0.612324 0.279403 0.072560 O\n0.945783 0.877825 0.323161 O\n0.054217 0.622175 0.823161 O\n0.054217 0.122175 0.676839 O\n0.945783 0.377825 0.176839 O\n0.170444 0.672460 0.386965 O\n0.829556 0.827540 0.886965 O\n0.829556 0.327540 0.613035 O\n0.170444 0.172460 0.113035 O\n0.019558 0.326113 0.382633 O\n0.980442 0.173887 0.882633 O\n0.980442 0.673887 0.617367 O\n0.019558 0.826113 0.117367 O\n0.307034 0.494509 0.572386 O\n0.692966 0.005491 0.072386 O\n0.692966 0.505491 0.427614 O\n0.307034 0.994509 0.927614 O\n",
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"elements": [
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"H",
"S",
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],
"chemical_system": "H-Mn-O-S-Tl",
"density": 3.436045075145882,
"density_atomic": 0.08396971931493978,
"volume": 738.3614058236949,
"volume_molar": 7.171800512293184,
"formula_full": "Mn2 Tl4 H24 S4 O28",
"formula_reduced": "MnTl2H12(SO7)2",
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"energy": -358.62018776,
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"spacegroup": 14
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{
"id": "mp-1211228",
"created_at": "2022-09-04T14:43:16.504398Z",
"structure_string": "Li12 Sm8 B12 O36\n1.0\n14.169420 0.000000 0.000000\n0.000000 5.773841 0.000000\n0.000000 3.655207 8.581966\nLi Sm B O\n12 8 12 36\ndirect\n0.334853 0.909501 0.017726 Li\n0.665147 0.090499 0.982274 Li\n0.834853 0.090499 0.482274 Li\n0.165147 0.909501 0.517726 Li\n0.782658 0.906651 0.293270 Li\n0.217342 0.093349 0.706730 Li\n0.282658 0.093349 0.206730 Li\n0.717342 0.906651 0.793270 Li\n0.896053 0.562968 0.291528 Li\n0.103947 0.437032 0.708472 Li\n0.396053 0.437032 0.208472 Li\n0.603947 0.562968 0.791528 Li\n0.665026 0.442962 0.192827 Sm\n0.334974 0.557038 0.807173 Sm\n0.165026 0.557038 0.307173 Sm\n0.834974 0.442962 0.692827 Sm\n0.504361 0.848241 0.340681 Sm\n0.495639 0.151759 0.659319 Sm\n0.004361 0.151759 0.159319 Sm\n0.995639 0.848241 0.840681 Sm\n0.984206 0.763725 0.485765 B\n0.015794 0.236275 0.514235 B\n0.484206 0.236275 0.014235 B\n0.515794 0.763725 0.985765 B\n0.836585 0.888778 0.026796 B\n0.163415 0.111222 0.973204 B\n0.336585 0.111222 0.473204 B\n0.663415 0.888778 0.526796 B\n0.824740 0.389536 0.020951 B\n0.175260 0.610464 0.979049 B\n0.324740 0.610464 0.479049 B\n0.675260 0.389536 0.520951 B\n0.897317 0.812330 0.413700 O\n0.102683 0.187670 0.586300 O\n0.397317 0.187670 0.086300 O\n0.602683 0.812330 0.913700 O\n0.593008 0.457133 0.432335 O\n0.406992 0.542867 0.567665 O\n0.093008 0.542867 0.067665 O\n0.906992 0.457133 0.932335 O\n0.756122 0.818824 0.116866 O\n0.243878 0.181176 0.883134 O\n0.256122 0.181176 0.383134 O\n0.743878 0.818824 0.616866 O\n0.565475 0.184293 0.104378 O\n0.434525 0.815707 0.895622 O\n0.065475 0.815707 0.395622 O\n0.934525 0.184293 0.604378 O\n0.926021 0.842124 0.092838 O\n0.073979 0.157876 0.907162 O\n0.426021 0.157876 0.407162 O\n0.573979 0.842124 0.592838 O\n0.832211 0.288305 0.182235 O\n0.167789 0.711695 0.817765 O\n0.332211 0.711695 0.317765 O\n0.667789 0.288305 0.682235 O\n0.510918 0.660657 0.147277 O\n0.489082 0.339343 0.852723 O\n0.010918 0.339343 0.352723 O\n0.989082 0.660657 0.647277 O\n0.761415 0.416713 0.446636 O\n0.238585 0.583287 0.553364 O\n0.261415 0.583287 0.053364 O\n0.738585 0.416713 0.946636 O\n0.666735 0.002627 0.365348 O\n0.333265 0.997373 0.634652 O\n0.166735 0.997373 0.134652 O\n0.833265 0.002627 0.865348 O\n",
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"elements": [
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"density_atomic": 0.09685124981655689,
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"updated_at": "2021-11-28T01:36:07.432000Z",
"spacegroup": 14
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{
"id": "mp-1232078",
"created_at": "2022-09-04T14:43:16.683113Z",
"structure_string": "Er8 Mg4 Se16\n1.0\n-7.416761 0.000000 0.000000\n-0.002874 -8.594184 0.000000\n1.287809 2.178866 13.596898\nEr Mg Se\n8 4 16\ndirect\n0.864020 0.300238 0.700047 Er\n0.135980 0.699762 0.299953 Er\n0.758165 0.125853 0.000478 Er\n0.241835 0.874147 0.999522 Er\n0.631656 0.444956 0.298831 Er\n0.368344 0.555044 0.701169 Er\n0.631952 0.954780 0.301597 Er\n0.368048 0.045220 0.698403 Er\n0.867391 0.800406 0.702292 Mg\n0.132609 0.199594 0.297708 Mg\n0.751074 0.623302 0.996985 Mg\n0.248926 0.376698 0.003015 Mg\n0.903938 0.353505 0.896801 Se\n0.096062 0.646495 0.103199 Se\n0.894019 0.844858 0.891464 Se\n0.105981 0.155142 0.108536 Se\n0.824766 0.219073 0.374808 Se\n0.175234 0.780927 0.625192 Se\n0.811038 0.719009 0.377467 Se\n0.188962 0.280991 0.622533 Se\n0.693726 0.022893 0.625642 Se\n0.306274 0.977107 0.374358 Se\n0.692666 0.539882 0.626421 Se\n0.307334 0.460118 0.373579 Se\n0.603690 0.897436 0.104143 Se\n0.396310 0.102564 0.895857 Se\n0.597250 0.405492 0.102126 Se\n0.402750 0.594508 0.897874 Se\n",
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{
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"structure_string": "P8 O20\n1.0\n5.588563 -5.376119 0.000000\n5.588563 5.376119 0.000000\n0.416812 0.000000 7.743446\nP O\n8 20\ndirect\n0.874645 0.874645 0.874645 P\n0.374645 0.374645 0.374645 P\n0.684502 0.556587 0.380947 P\n0.380947 0.684502 0.556587 P\n0.556587 0.380947 0.684502 P\n0.880947 0.056587 0.184502 P\n0.184502 0.880947 0.056587 P\n0.056587 0.184502 0.880947 P\n0.770678 0.770678 0.770678 O\n0.270678 0.270678 0.270678 O\n0.941257 0.052001 0.781804 O\n0.781804 0.941257 0.052001 O\n0.052001 0.781804 0.941257 O\n0.281804 0.552001 0.441257 O\n0.441257 0.281804 0.552001 O\n0.552001 0.441257 0.281804 O\n0.714219 0.444516 0.558340 O\n0.558340 0.714219 0.444516 O\n0.444516 0.558340 0.714219 O\n0.058340 0.944516 0.214219 O\n0.214219 0.058340 0.944516 O\n0.944516 0.214219 0.058340 O\n0.840562 0.604999 0.285546 O\n0.285546 0.840562 0.604999 O\n0.604999 0.285546 0.840562 O\n0.785546 0.104999 0.340562 O\n0.340562 0.785546 0.104999 O\n0.104999 0.340562 0.785546 O\n",
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{
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{
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