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{
"id": "mp-1192451",
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"structure_string": "Ho4 W4 Br4 O16\n1.0\n6.986988 0.000000 0.000000\n-0.545831 7.278794 0.000000\n-3.405772 -2.895093 10.072685\nHo W Br O\n4 4 4 16\ndirect\n0.658234 0.112115 0.730851 Ho\n0.341766 0.887885 0.269149 Ho\n0.381086 0.659593 0.767453 Ho\n0.618914 0.340407 0.232547 Ho\n0.729137 0.814169 0.132844 W\n0.270863 0.185831 0.867156 W\n0.769157 0.590071 0.626259 W\n0.230843 0.409929 0.373741 W\n0.263351 0.003593 0.519417 Br\n0.736649 0.996407 0.480583 Br\n0.191230 0.719632 0.981812 Br\n0.808770 0.280368 0.018188 Br\n0.657670 0.729513 0.955450 O\n0.342330 0.270487 0.044550 O\n0.002667 0.877401 0.205309 O\n0.997333 0.122599 0.794691 O\n0.636151 0.636488 0.200820 O\n0.363849 0.363512 0.799180 O\n0.400775 0.984383 0.816616 O\n0.599225 0.015617 0.183384 O\n0.039827 0.653479 0.669356 O\n0.960173 0.346521 0.330644 O\n0.723971 0.403016 0.700142 O\n0.276029 0.596984 0.299858 O\n0.664262 0.502213 0.446251 O\n0.335738 0.497787 0.553749 O\n0.654976 0.789749 0.703491 O\n0.345024 0.210251 0.296509 O\n",
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{
"id": "mp-1208574",
"created_at": "2022-09-04T14:43:16.447381Z",
"structure_string": "Ta16 Se32 S4 I32\n1.0\n13.355178 0.000000 0.000000\n0.000000 14.980500 0.000000\n0.000000 0.000000 15.121320\nTa Se S I\n16 32 4 32\ndirect\n0.295461 0.682668 0.496494 Ta\n0.795461 0.317332 0.503506 Ta\n0.295461 0.182668 0.003506 Ta\n0.795461 0.817332 0.996494 Ta\n0.077621 0.205067 0.111252 Ta\n0.577621 0.794933 0.888748 Ta\n0.077621 0.705067 0.388748 Ta\n0.577621 0.294933 0.611252 Ta\n0.199061 0.198229 0.301280 Ta\n0.699061 0.801771 0.698720 Ta\n0.199061 0.698229 0.198720 Ta\n0.699061 0.301771 0.801280 Ta\n0.418034 0.175653 0.197907 Ta\n0.918034 0.824347 0.802093 Ta\n0.418034 0.675653 0.302093 Ta\n0.918034 0.324347 0.697907 Ta\n0.139503 0.070769 0.009803 Se\n0.639503 0.929231 0.990197 Se\n0.139503 0.570769 0.490197 Se\n0.639503 0.429231 0.509803 Se\n0.614609 0.291710 0.437186 Se\n0.114609 0.708290 0.562814 Se\n0.614609 0.791710 0.062814 Se\n0.114609 0.208290 0.937186 Se\n0.323559 0.059781 0.302629 Se\n0.823559 0.940219 0.697371 Se\n0.323559 0.559781 0.197371 Se\n0.823559 0.440219 0.802629 Se\n0.395813 0.048663 0.077135 Se\n0.895813 0.951337 0.922864 Se\n0.395813 0.548663 0.422864 Se\n0.895813 0.451337 0.577136 Se\n0.381256 0.191792 0.370744 Se\n0.881256 0.808208 0.629256 Se\n0.381256 0.691792 0.129256 Se\n0.881256 0.308208 0.870744 Se\n0.004093 0.223930 0.273373 Se\n0.504093 0.776070 0.726627 Se\n0.004093 0.723930 0.226627 Se\n0.504093 0.276070 0.773373 Se\n0.492651 0.175194 0.033950 Se\n0.992651 0.824806 0.966050 Se\n0.492651 0.675194 0.466050 Se\n0.992651 0.324806 0.533950 Se\n0.069759 0.081325 0.238148 Se\n0.569759 0.918675 0.761852 Se\n0.069759 0.581325 0.261852 Se\n0.569759 0.418675 0.738148 Se\n0.253026 0.236705 0.152124 S\n0.753026 0.763295 0.847876 S\n0.253026 0.736705 0.347876 S\n0.753026 0.263295 0.652124 S\n0.340599 0.107728 0.839516 I\n0.840599 0.892272 0.160484 I\n0.340599 0.607728 0.660484 I\n0.840599 0.392272 0.339516 I\n0.141477 0.150140 0.472627 I\n0.641477 0.849860 0.527373 I\n0.141477 0.650140 0.027373 I\n0.641477 0.349860 0.972627 I\n0.825174 0.143307 0.456666 I\n0.325174 0.856693 0.543334 I\n0.825174 0.643307 0.043334 I\n0.325174 0.356693 0.956666 I\n0.382076 0.338039 0.567783 I\n0.882076 0.661961 0.432217 I\n0.382076 0.838039 0.932217 I\n0.882076 0.161961 0.067783 I\n0.597541 0.100241 0.248900 I\n0.097541 0.899759 0.751100 I\n0.597541 0.600241 0.251100 I\n0.097541 0.399759 0.748900 I\n0.484618 0.348439 0.206430 I\n0.984618 0.651561 0.793570 I\n0.484618 0.848439 0.293570 I\n0.984618 0.151561 0.706430 I\n0.205320 0.381624 0.341797 I\n0.705320 0.618376 0.658203 I\n0.205320 0.881624 0.158203 I\n0.705320 0.118376 0.841797 I\n0.048539 0.385276 0.090933 I\n0.548539 0.614724 0.909067 I\n0.048539 0.885276 0.409067 I\n0.548539 0.114724 0.590933 I\n",
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"elements": [
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"density": 5.275407446092782,
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"volume": 3025.2808184805986,
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"formula_full": "Ta16 Se32 S4 I32",
"formula_reduced": "Ta4Se8SI8",
"formula_anonymous": "AB4C8D8",
"energy": -443.68364937,
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"updated_at": "2021-11-28T01:36:17.739000Z",
"spacegroup": 33
},
{
"id": "mp-1223746",
"created_at": "2022-09-04T14:43:16.451558Z",
"structure_string": "In1 Sb3 Pb4 O13\n1.0\n6.558572 -3.812457 0.000000\n6.558572 3.812457 0.000000\n4.342414 0.000000 6.220380\nIn Sb Pb O\n1 3 4 13\ndirect\n0.499908 0.499908 0.499908 In\n0.000926 0.499873 0.499873 Sb\n0.499873 0.499873 0.000926 Sb\n0.499873 0.000926 0.499873 Sb\n0.998694 0.998694 0.998694 Pb\n0.500755 0.000662 0.000662 Pb\n0.000662 0.000662 0.500755 Pb\n0.000662 0.500755 0.000662 Pb\n0.846392 0.418609 0.418609 O\n0.422075 0.818083 0.818083 O\n0.418609 0.418609 0.846392 O\n0.818083 0.818083 0.422075 O\n0.818083 0.422075 0.818083 O\n0.418609 0.846392 0.418609 O\n0.156652 0.579332 0.579332 O\n0.577124 0.183456 0.183456 O\n0.579332 0.579332 0.156652 O\n0.183456 0.183456 0.577124 O\n0.183456 0.577124 0.183456 O\n0.579332 0.156652 0.579332 O\n0.122442 0.122442 0.122442 O\n",
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"elements": [
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"chemical_system": "In-O-Pb-Sb",
"density": 8.0973346129238,
"density_atomic": 0.0675084502207658,
"volume": 311.0721684667016,
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"formula_full": "In1 Sb3 Pb4 O13",
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},
{
"id": "mp-1099855",
"created_at": "2022-09-04T14:43:16.455464Z",
"structure_string": "Sr6 Ca2 Ti2 Mn6 O24\n1.0\n7.742956 0.000000 0.000000\n0.000000 7.744603 0.000000\n0.000000 0.000000 7.792990\nSr Ca Ti Mn O\n6 2 2 6 24\ndirect\n0.246572 0.247190 0.750000 Sr\n0.246843 0.752927 0.750000 Sr\n0.753184 0.753236 0.750000 Sr\n0.246843 0.247073 0.250000 Sr\n0.246572 0.752810 0.250000 Sr\n0.753184 0.246764 0.250000 Sr\n0.754328 0.246033 0.750000 Ca\n0.754328 0.753967 0.250000 Ca\n0.502234 0.500000 0.000000 Ti\n0.502234 0.500000 0.500000 Ti\n0.998987 0.000000 0.000000 Mn\n0.999380 0.500000 0.000000 Mn\n0.501250 0.000000 0.000000 Mn\n0.998987 0.000000 0.500000 Mn\n0.999380 0.500000 0.500000 Mn\n0.501250 0.000000 0.500000 Mn\n0.996555 0.002478 0.750000 O\n0.996543 0.497367 0.750000 O\n0.503412 0.002985 0.750000 O\n0.502325 0.498918 0.750000 O\n0.996555 0.997522 0.250000 O\n0.996543 0.502633 0.250000 O\n0.503412 0.997015 0.250000 O\n0.502325 0.501082 0.250000 O\n0.249970 0.000000 0.000000 O\n0.246642 0.500000 0.000000 O\n0.749959 0.000000 0.000000 O\n0.753371 0.500000 0.000000 O\n0.249970 0.000000 0.500000 O\n0.246642 0.500000 0.500000 O\n0.749959 0.000000 0.500000 O\n0.753371 0.500000 0.500000 O\n0.996673 0.249906 0.997151 O\n0.996673 0.750094 0.002849 O\n0.502550 0.246604 0.998500 O\n0.502550 0.753396 0.001500 O\n0.996673 0.249906 0.502849 O\n0.996673 0.750094 0.497151 O\n0.502550 0.246604 0.501500 O\n0.502550 0.753396 0.498500 O\n",
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"formula_full": "Sr6 Ca2 Ti2 Mn6 O24",
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{
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"created_at": "2022-09-04T14:43:16.458539Z",
"structure_string": "Ta2 As2 P2 Cl26\n1.0\n5.207384 -8.163210 0.000000\n5.207384 8.163210 0.000000\n0.000000 0.000000 12.088625\nTa As P Cl\n2 2 2 26\ndirect\n0.795890 0.204110 0.997530 Ta\n0.204110 0.795890 0.497530 Ta\n0.545972 0.454028 0.846137 As\n0.454028 0.545972 0.346137 As\n0.142363 0.857637 0.033323 P\n0.857637 0.142363 0.533323 P\n0.242155 0.065161 0.092164 Cl\n0.323556 0.676444 0.608833 Cl\n0.702806 0.622922 0.366499 Cl\n0.553133 0.446867 0.662536 Cl\n0.015254 0.306727 0.110638 Cl\n0.934839 0.757845 0.092164 Cl\n0.257040 0.742960 0.081726 Cl\n0.984746 0.693273 0.610638 Cl\n0.065161 0.242155 0.592164 Cl\n0.898153 0.424097 0.881501 Cl\n0.693273 0.984746 0.110638 Cl\n0.424097 0.898153 0.381501 Cl\n0.377078 0.297194 0.366499 Cl\n0.861001 0.138999 0.371919 Cl\n0.297194 0.377078 0.866499 Cl\n0.138999 0.861001 0.871919 Cl\n0.622922 0.702806 0.866499 Cl\n0.757845 0.934839 0.592164 Cl\n0.085456 0.914544 0.382693 Cl\n0.914544 0.085456 0.882693 Cl\n0.446867 0.553133 0.162536 Cl\n0.306727 0.015254 0.610638 Cl\n0.575903 0.101847 0.881501 Cl\n0.742960 0.257040 0.581726 Cl\n0.676444 0.323556 0.108833 Cl\n0.101847 0.575903 0.381501 Cl\n",
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"formula_full": "Ta2 As2 P2 Cl26",
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{
"id": "mp-1219885",
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"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",
"nsites": 20,
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"elements": [
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"formula_full": "Pr4 V2 Fe2 O12",
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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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{
"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",
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"volume": 400.60340300390794,
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"formula_full": "Te4 Mo2 W2 Se4",
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