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{
"id": "mp-1207305",
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"structure_string": "Y2 Si3 Pt3\n1.0\n2.803325 0.000000 0.000000\n0.000000 2.803325 0.000000\n0.000000 0.000000 20.761229\nY Si Pt\n2 3 3\ndirect\n0.500000 0.500000 0.751730 Y\n0.500000 0.500000 0.248270 Y\n0.500000 0.500000 0.387096 Si\n0.500000 0.500000 0.612904 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.114449 Pt\n0.500000 0.500000 0.885551 Pt\n0.500000 0.500000 0.500000 Pt\n",
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{
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},
{
"id": "mp-1025368",
"created_at": "2022-09-04T14:40:22.424116Z",
"structure_string": "Ti2 V1 S4\n1.0\n1.678938 6.502260 0.000000\n-1.678938 6.502260 0.000000\n0.000000 2.713758 5.363109\nTi V S\n2 1 4\ndirect\n0.744723 0.744723 0.280597 Ti\n0.255277 0.255277 0.719403 Ti\n0.000000 0.000000 0.000000 V\n0.883694 0.883694 0.444584 S\n0.116306 0.116306 0.555416 S\n0.628444 0.628444 0.034528 S\n0.371556 0.371556 0.965472 S\n",
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"formula_full": "Ti2 V1 S4",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:34:47.458000Z",
"spacegroup": 12
},
{
"id": "mp-1228333",
"created_at": "2022-09-04T14:40:22.426795Z",
"structure_string": "Ba6 Cu3 Hg3 O13\n1.0\n2.754176 8.319359 0.000000\n-2.754176 8.319359 0.000000\n0.000000 5.552378 9.786706\nBa Cu Hg O\n6 3 3 13\ndirect\n0.093284 0.093284 0.720153 Ba\n0.431015 0.431015 0.706199 Ba\n0.765739 0.765739 0.703519 Ba\n0.234261 0.234261 0.296481 Ba\n0.568985 0.568985 0.293801 Ba\n0.906716 0.906716 0.279847 Ba\n0.332939 0.332939 0.498805 Cu\n0.667061 0.667061 0.501195 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Hg\n0.836661 0.836661 0.000054 Hg\n0.163339 0.163339 0.999946 Hg\n0.239842 0.239842 0.791520 O\n0.569577 0.569577 0.791332 O\n0.899108 0.899108 0.791654 O\n0.430423 0.430423 0.208668 O\n0.760158 0.760158 0.208480 O\n0.100892 0.100892 0.208346 O\n0.500000 0.000000 0.500000 O\n0.829719 0.335033 0.499016 O\n0.170281 0.664967 0.500984 O\n0.000000 0.500000 0.500000 O\n0.335033 0.829719 0.499016 O\n0.664967 0.170281 0.500984 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 25,
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"elements": [
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"Hg",
"O"
],
"chemical_system": "Ba-Cu-Hg-O",
"density": 6.754793394930283,
"density_atomic": 0.055743202532707044,
"volume": 448.48517602359453,
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"formula_full": "Ba6 Cu3 Hg3 O13",
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"energy": -136.21410242000002,
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"spacegroup": 12
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{
"id": "mp-1221346",
"created_at": "2022-09-04T14:40:22.430382Z",
"structure_string": "Na4 Nd8 N2 Cl18 O2\n1.0\n11.389475 0.000000 0.000000\n0.000000 8.180887 0.000000\n0.000000 2.768693 9.030893\nNa Nd N Cl O\n4 8 2 18 2\ndirect\n0.990177 0.770825 0.429632 Na\n0.490177 0.229175 0.570368 Na\n0.008322 0.228175 0.570870 Na\n0.508322 0.771825 0.429130 Na\n0.248037 0.387264 0.218840 Nd\n0.748037 0.612736 0.781160 Nd\n0.049313 0.715718 0.950577 Nd\n0.549313 0.284282 0.049423 Nd\n0.959633 0.278647 0.050877 Nd\n0.459633 0.721353 0.949123 Nd\n0.247787 0.403910 0.829210 Nd\n0.747787 0.596090 0.170790 Nd\n0.125896 0.438705 0.014722 N\n0.625896 0.561295 0.985278 N\n0.250261 0.767496 0.743392 Cl\n0.750261 0.232504 0.256608 Cl\n0.995336 0.493532 0.301940 Cl\n0.495336 0.506468 0.698060 Cl\n0.001359 0.506491 0.697452 Cl\n0.501359 0.493509 0.302548 Cl\n0.247619 0.362251 0.532148 Cl\n0.747619 0.637749 0.467852 Cl\n0.403151 0.111577 0.878642 Cl\n0.903151 0.888423 0.121358 Cl\n0.596880 0.891666 0.124152 Cl\n0.096880 0.108334 0.875848 Cl\n0.089088 0.095958 0.315057 Cl\n0.589088 0.904042 0.684943 Cl\n0.909519 0.900281 0.689307 Cl\n0.409519 0.099719 0.310693 Cl\n0.250404 0.747424 0.138842 Cl\n0.750404 0.252576 0.861158 Cl\n0.877220 0.559838 0.985454 O\n0.377220 0.440162 0.014546 O\n",
"nsites": 34,
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"elements": [
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"N",
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],
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"density": 3.836403257012643,
"density_atomic": 0.040405838231299646,
"volume": 841.4625580929669,
"volume_molar": 14.90413520325154,
"formula_full": "Na4 Nd8 N2 Cl18 O2",
"formula_reduced": "Na2Nd4NCl9O",
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{
"id": "mp-1228793",
"created_at": "2022-09-04T14:40:22.444303Z",
"structure_string": "As1 Pd4\n1.0\n-1.548860 1.548860 8.201647\n1.548860 -1.548860 8.201647\n1.548860 1.548860 -8.201647\nAs Pd\n1 4\ndirect\n0.000000 0.000000 0.000000 As\n0.409274 0.409274 0.000000 Pd\n0.800527 0.800527 0.000000 Pd\n0.199473 0.199473 0.000000 Pd\n0.590726 0.590726 0.000000 Pd\n",
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"formula_full": "As1 Pd4",
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{
"id": "mp-1222254",
"created_at": "2022-09-04T14:40:22.453250Z",
"structure_string": "Mo3 S13 N2 O1\n1.0\n6.332226 0.000000 0.000000\n-0.662340 10.228580 0.000000\n-2.884441 -5.058845 8.444114\nMo S N O\n3 13 2 1\ndirect\n0.127987 0.324410 0.167306 Mo\n0.964896 0.162942 0.837876 Mo\n0.998858 0.996319 0.997951 Mo\n0.514142 0.502848 0.367810 S\n0.112407 0.145671 0.636501 S\n0.807639 0.364043 0.001507 S\n0.173693 0.165327 0.299274 S\n0.873403 0.874210 0.701204 S\n0.237288 0.594582 0.391502 S\n0.789224 0.161130 0.583285 S\n0.109625 0.449117 0.002725 S\n0.196247 0.803464 0.001121 S\n0.312500 0.152364 0.003515 S\n0.849954 0.172515 0.198271 S\n0.648367 0.977667 0.798637 S\n0.870562 0.757620 0.986130 S\n0.219984 0.755303 0.458002 N\n0.870913 0.410509 0.631761 N\n0.065612 0.447060 0.666421 O\n",
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"formula_full": "Mo3 S13 N2 O1",
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"spacegroup": 1
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{
"id": "mp-1173241",
"created_at": "2022-09-04T14:40:22.456807Z",
"structure_string": "Sr6 La14 Ga2 Co18 O60\n1.0\n4.761814 -0.006807 2.679670\n1.567470 4.496437 2.679670\n-0.225370 -0.159865 54.675131\nSr La Ga Co O\n6 14 2 18 60\ndirect\n0.245904 0.248250 0.025659 Sr\n0.251074 0.248403 0.124851 Sr\n0.249724 0.248009 0.225300 Sr\n0.251991 0.250276 0.324700 Sr\n0.251597 0.248926 0.425149 Sr\n0.251750 0.254096 0.524341 Sr\n0.749672 0.747965 0.074952 La\n0.752123 0.748800 0.175273 La\n0.753795 0.746205 0.275000 La\n0.751200 0.747877 0.374727 La\n0.247970 0.253154 0.624161 La\n0.752035 0.750328 0.475048 La\n0.252671 0.249487 0.724723 La\n0.750875 0.757031 0.573897 La\n0.250513 0.247329 0.825277 La\n0.746296 0.750960 0.674957 La\n0.246846 0.252030 0.925839 La\n0.753839 0.746161 0.775000 La\n0.749040 0.753704 0.875043 La\n0.742969 0.749125 0.976103 La\n0.499358 0.495823 0.250727 Ga\n0.004177 0.000642 0.299273 Ga\n-0.001755 0.996505 0.000614 Co\n0.001315 0.998483 0.099992 Co\n0.994536 -0.001856 0.200551 Co\n0.498664 0.498647 0.050251 Co\n0.499958 0.499881 0.150217 Co\n0.000119 0.000042 0.399783 Co\n0.501856 0.505464 0.349449 Co\n0.501517 0.498685 0.450008 Co\n0.503495 0.501755 0.549386 Co\n0.001353 0.001336 0.499749 Co\n0.003314 0.997770 0.799959 Co\n0.497667 0.500887 0.649876 Co\n0.992741 0.002505 0.600254 Co\n-0.000887 0.002333 0.900124 Co\n0.502230 0.496686 0.750041 Co\n-0.000626 -0.000004 0.699943 Co\n0.500004 0.500626 0.850057 Co\n0.497495 0.507259 0.949746 Co\n0.201090 0.739145 0.031018 O\n0.313094 0.200972 0.074107 O\n0.243283 0.721506 0.079133 O\n0.758443 0.291364 0.019167 O\n0.195442 0.744845 0.130583 O\n0.702076 0.785345 0.024908 O\n0.313220 0.217934 0.172886 O\n0.788492 0.260521 0.069710 O\n0.254905 0.719464 0.178663 O\n0.759927 0.288384 0.118586 O\n0.199591 0.754126 0.229179 O\n0.704700 0.771955 0.125207 O\n0.314109 0.185891 0.275000 O\n0.797094 0.248421 0.170336 O\n0.240920 0.706637 0.279347 O\n0.758452 0.302017 0.218149 O\n0.197983 0.741548 0.331851 O\n0.709540 0.789979 0.223674 O\n0.282066 0.186780 0.377114 O\n0.793363 0.259080 0.270653 O\n0.251579 0.702906 0.379664 O\n0.745874 0.300409 0.320821 O\n0.211616 0.740073 0.431414 O\n0.710021 0.790460 0.326326 O\n0.299028 0.186906 0.475893 O\n0.780536 0.245095 0.371337 O\n0.239479 0.711508 0.480290 O\n0.755155 0.304558 0.419417 O\n0.208636 0.741557 0.530833 O\n0.728045 0.795300 0.424793 O\n0.297919 0.188396 0.576948 O\n0.778494 0.256717 0.470867 O\n0.230424 0.702890 0.581246 O\n0.760855 0.298910 0.518982 O\n0.182101 0.750199 0.631019 O\n0.714655 0.797924 0.525092 O\n0.307034 0.186517 0.675582 O\n0.777156 0.259483 0.570864 O\n0.248752 0.691157 0.681430 O\n0.746447 0.309038 0.618705 O\n0.189405 0.753194 0.730772 O\n0.691417 0.812149 0.625019 O\n0.312137 0.187863 0.775000 O\n0.811941 0.245540 0.669183 O\n0.254727 0.684499 0.781220 O\n0.750226 0.308061 0.718631 O\n0.191939 0.749774 0.831369 O\n0.691705 0.810446 0.724781 O\n0.313483 0.192966 0.874418 O\n0.815501 0.245273 0.768780 O\n0.254460 0.688059 0.880817 O\n0.746806 0.310595 0.819228 O\n0.190962 0.753553 0.931295 O\n0.689554 0.808295 0.825219 O\n0.311604 0.202081 0.973052 O\n0.808843 0.251248 0.868570 O\n0.240517 0.722844 0.979136 O\n0.749801 0.317899 0.918981 O\n0.687851 0.808583 0.924981 O\n0.797110 0.269576 0.968754 O\n",
"nsites": 100,
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"elements": [
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],
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"volume": 1175.331350159337,
"volume_molar": 7.078010830300376,
"formula_full": "Sr6 La14 Ga2 Co18 O60",
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{
"id": "mp-1113428",
"created_at": "2022-09-04T14:40:22.479052Z",
"structure_string": "Cs1 Rb2 Dy1 Cl6\n1.0\n0.000000 5.902754 5.902754\n5.902754 0.000000 5.902754\n5.902754 5.902754 0.000000\nCs Rb Dy Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 Cs\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Dy\n0.776563 0.223437 0.223437 Cl\n0.223437 0.223437 0.776563 Cl\n0.223437 0.776563 0.776563 Cl\n0.223437 0.776563 0.223437 Cl\n0.776563 0.223437 0.776563 Cl\n0.776563 0.776563 0.223437 Cl\n",
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{
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"structure_string": "Zn4 Se4 O16\n1.0\n5.809776 0.000000 0.000000\n0.000000 7.099429 0.000000\n0.000000 0.000000 7.205277\nZn Se O\n4 4 16\ndirect\n0.250000 0.222740 0.187825 Zn\n0.750000 0.722740 0.312175 Zn\n0.250000 0.277260 0.687825 Zn\n0.750000 0.777260 0.812175 Zn\n0.250000 0.647502 0.003063 Se\n0.750000 0.147502 0.496937 Se\n0.250000 0.852498 0.503063 Se\n0.750000 0.352498 0.996937 Se\n0.008996 0.779554 0.014186 O\n0.491004 0.779554 0.014186 O\n0.750000 0.466864 0.200213 O\n0.250000 0.509946 0.193327 O\n0.750000 0.009946 0.306673 O\n0.250000 0.966864 0.299787 O\n0.991004 0.279554 0.485814 O\n0.508996 0.279554 0.485814 O\n0.008996 0.720446 0.514186 O\n0.491004 0.720446 0.514186 O\n0.750000 0.033136 0.700213 O\n0.250000 0.990054 0.693327 O\n0.750000 0.490054 0.806673 O\n0.250000 0.533136 0.799787 O\n0.508996 0.220446 0.985814 O\n0.991004 0.220446 0.985814 O\n",
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{
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{
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"structure_string": "Ca1 Eu1 Zn1 Sb1 O6\n1.0\n-0.000000 -3.998722 -3.998722\n3.998722 0.000000 -3.998722\n3.998722 -3.998722 0.000000\nCa Eu Zn Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Zn\n-0.000000 0.000000 -0.000000 Sb\n0.753454 0.246546 0.246546 O\n0.246546 0.753454 0.753454 O\n0.753454 0.246546 0.753454 O\n0.246546 0.753454 0.246546 O\n0.753454 0.753454 0.246546 O\n0.246546 0.246546 0.753454 O\n",
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}