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{
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"results": [
{
"id": "mp-1192336",
"created_at": "2022-09-04T14:40:43.383239Z",
"structure_string": "Nb6 Pb3 O18\n1.0\n5.008382 -5.333292 0.000000\n5.008382 5.333292 0.000000\n-0.670897 0.000000 7.285451\nNb Pb O\n6 3 18\ndirect\n0.833531 0.133834 0.476633 Nb\n0.476633 0.833531 0.133834 Nb\n0.133834 0.476633 0.833531 Nb\n0.866166 0.523367 0.166469 Nb\n0.166469 0.866166 0.523367 Nb\n0.523367 0.166469 0.866166 Nb\n0.680873 0.680873 0.680873 Pb\n0.319127 0.319127 0.319127 Pb\n0.000000 0.000000 0.000000 Pb\n0.000198 0.275639 0.718154 O\n0.718154 0.000198 0.275639 O\n0.275639 0.718154 0.000198 O\n0.999802 0.724361 0.281846 O\n0.281846 0.999802 0.724361 O\n0.724361 0.281846 0.999802 O\n0.618168 0.904724 0.905226 O\n0.905226 0.618168 0.904724 O\n0.904724 0.905226 0.618168 O\n0.163738 0.620209 0.620430 O\n0.620430 0.163738 0.620209 O\n0.620209 0.620430 0.163738 O\n0.381832 0.095276 0.094774 O\n0.094774 0.381832 0.095276 O\n0.095276 0.094774 0.381832 O\n0.836262 0.379791 0.379570 O\n0.379570 0.836262 0.379791 O\n0.379791 0.379570 0.836262 O\n",
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},
{
"id": "mp-625238",
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"structure_string": "Re4 H8 O18\n1.0\n9.126373 0.000000 0.000000\n0.000000 4.969677 0.000000\n0.000000 2.030040 8.546176\nRe H O\n4 8 18\ndirect\n0.763323 0.132608 0.885205 Re\n0.263323 0.867392 0.114795 Re\n0.760129 0.560171 0.446082 Re\n0.260129 0.439829 0.553918 Re\n0.417202 0.448567 0.101744 H\n0.917202 0.551433 0.898256 H\n0.590838 0.717502 0.812770 H\n0.523493 0.021444 0.710831 H\n0.090838 0.282498 0.187230 H\n0.023493 0.978556 0.289169 H\n0.464262 0.019039 0.286333 H\n0.964262 0.980961 0.713667 H\n0.782470 0.357301 0.641964 O\n0.282470 0.642699 0.358036 O\n0.750487 0.346087 0.316627 O\n0.250487 0.653913 0.683373 O\n0.739233 0.888276 0.056820 O\n0.239233 0.111724 0.943180 O\n0.622364 0.371192 0.885333 O\n0.122364 0.628808 0.114667 O\n0.413538 0.656416 0.060298 O\n0.913538 0.343584 0.939702 O\n0.599804 0.756108 0.429894 O\n0.099804 0.243892 0.570106 O\n0.411402 0.219221 0.599868 O\n0.911402 0.780779 0.400132 O\n0.608765 0.919134 0.771546 O\n0.108765 0.080866 0.228454 O\n0.404791 0.103894 0.193554 O\n0.904791 0.896106 0.806446 O\n",
"nsites": 30,
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"elements": [
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"density": 4.459147637436403,
"density_atomic": 0.07739680705646128,
"volume": 387.61288922571293,
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"formula_full": "Re4 H8 O18",
"formula_reduced": "Re2H4O9",
"formula_anonymous": "A2B4C9",
"energy": -217.24258411,
"energy_per_atom": -7.241419470333333,
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"updated_at": "2021-11-28T01:37:54.145000Z",
"spacegroup": 4
},
{
"id": "mp-19049",
"created_at": "2022-09-04T14:47:40.340381Z",
"structure_string": "Ba2 Te2 Mo4 O18\n1.0\n7.587070 0.000000 0.000000\n0.000000 5.702284 0.000000\n0.000000 0.070120 9.009634\nBa Te Mo O\n2 2 4 18\ndirect\n0.753033 0.279143 0.934489 Ba\n0.253033 0.720857 0.065511 Ba\n0.985731 0.609607 0.582650 Te\n0.485731 0.390393 0.417350 Te\n0.548968 0.783546 0.674878 Mo\n0.048968 0.216454 0.325122 Mo\n0.229565 0.222943 0.767479 Mo\n0.729565 0.777057 0.232521 Mo\n0.524496 0.711170 0.865914 O\n0.024496 0.288830 0.134086 O\n0.708909 0.006420 0.676010 O\n0.208909 0.993580 0.323990 O\n0.349696 0.975663 0.643151 O\n0.849696 0.024337 0.356849 O\n0.384419 0.237068 0.914007 O\n0.884419 0.762932 0.085993 O\n0.568608 0.712722 0.441101 O\n0.068608 0.287278 0.558899 O\n0.264911 0.465946 0.329131 O\n0.764911 0.534054 0.670869 O\n0.404522 0.458359 0.624271 O\n0.904522 0.541641 0.375729 O\n0.602501 0.498901 0.197350 O\n0.102501 0.501099 0.802650 O\n0.574599 0.979589 0.160054 O\n0.074599 0.020411 0.839946 O\n",
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"elements": [
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],
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"volume": 389.78945260179916,
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"formula_full": "Ba2 Te2 Mo4 O18",
"formula_reduced": "BaTeMo2O9",
"formula_anonymous": "ABC2D9",
"energy": -198.48586715,
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"updated_at": "2021-11-28T01:38:17.861000Z",
"spacegroup": 4
},
{
"id": "mp-1105511",
"created_at": "2022-09-04T14:47:26.162712Z",
"structure_string": "Er2 Cr2 Te2 O12\n1.0\n-2.594764 -4.494302 0.000001\n-2.594798 4.494321 -0.000002\n-0.000005 0.000008 -9.696493\nEr Cr Te O\n2 2 2 12\ndirect\n0.000000 0.000000 0.000000 Er\n0.000000 0.000000 0.500000 Er\n0.333324 0.666662 0.250000 Cr\n0.666676 0.333338 0.750000 Cr\n0.333379 0.666689 0.750000 Te\n0.666621 0.333311 0.250000 Te\n0.363029 0.352572 0.138502 O\n0.647393 0.010450 0.138502 O\n0.989517 0.636936 0.138502 O\n0.636971 0.647428 0.861498 O\n0.352607 0.989550 0.861498 O\n0.010483 0.363064 0.861498 O\n0.647393 0.636943 0.361498 O\n0.363029 0.010457 0.361498 O\n0.989517 0.352581 0.361498 O\n0.352607 0.363057 0.638502 O\n0.636971 0.989543 0.638502 O\n0.010483 0.647419 0.638502 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Cr-Er-O-Te",
"density": 6.503223052541735,
"density_atomic": 0.07959099645514466,
"volume": 226.15623376626922,
"volume_molar": 7.566359297177434,
"formula_full": "Er2 Cr2 Te2 O12",
"formula_reduced": "ErCrTeO6",
"formula_anonymous": "ABCD6",
"energy": -139.97110318,
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},
{
"id": "mp-1221245",
"created_at": "2022-09-04T14:39:34.768317Z",
"structure_string": "Na8 Co2 Mo6 O24\n1.0\n6.884118 6.402083 0.000000\n-6.884118 6.402083 0.000000\n0.000000 2.779814 6.728474\nNa Co Mo O\n8 2 6 24\ndirect\n0.509855 0.490145 0.000000 Na\n0.489432 0.510568 0.500000 Na\n0.001051 0.997803 0.249715 Na\n0.002197 0.998949 0.750285 Na\n0.234398 0.765602 0.000000 Na\n0.764565 0.235435 0.500000 Na\n0.870481 0.556028 0.625910 Na\n0.443972 0.129519 0.374090 Na\n0.120333 0.448306 0.875050 Co\n0.551694 0.879667 0.124950 Co\n0.219667 0.780333 0.500000 Mo\n0.785712 0.214288 0.000000 Mo\n0.621267 0.840723 0.629119 Mo\n0.159277 0.378733 0.370881 Mo\n0.373993 0.159100 0.874989 Mo\n0.840900 0.626007 0.125011 Mo\n0.242442 0.654107 0.726859 O\n0.345893 0.757558 0.273141 O\n0.740657 0.320163 0.787048 O\n0.679837 0.259343 0.212952 O\n0.503373 0.850848 0.864636 O\n0.149152 0.496627 0.135364 O\n0.501588 0.167587 0.642532 O\n0.832413 0.498412 0.357468 O\n0.643359 0.647774 0.665479 O\n0.352226 0.356641 0.334521 O\n0.332275 0.348955 0.858286 O\n0.651045 0.667725 0.141714 O\n0.540862 0.891432 0.425356 O\n0.108568 0.459138 0.574644 O\n0.458370 0.088989 0.071635 O\n0.911011 0.541630 0.928365 O\n0.795841 0.958346 0.561184 O\n0.041654 0.204159 0.438816 O\n0.206948 0.035339 0.925987 O\n0.964661 0.793052 0.074013 O\n0.039066 0.765403 0.469612 O\n0.234597 0.960934 0.530388 O\n0.982751 0.247384 0.983002 O\n0.752616 0.017249 0.016998 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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"Co",
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],
"chemical_system": "Co-Mo-Na-O",
"density": 3.531744165025446,
"density_atomic": 0.06744407628101413,
"volume": 593.0839623829233,
"volume_molar": 8.929087759921273,
"formula_full": "Na8 Co2 Mo6 O24",
"formula_reduced": "Na4Co(MoO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -289.73976255,
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"updated_at": "2021-11-28T01:34:35.270000Z",
"spacegroup": 5
},
{
"id": "mp-757120",
"created_at": "2022-09-04T14:43:39.070352Z",
"structure_string": "Li4 Fe4 Si16 O40\n1.0\n7.405290 0.000000 0.000000\n0.000000 7.405290 0.000000\n0.000000 0.000000 14.776791\nLi Fe Si O\n4 4 16 40\ndirect\n0.500000 0.000000 0.058750 Li\n0.500000 0.000000 0.558750 Li\n0.000000 0.500000 0.441250 Li\n0.000000 0.500000 0.941250 Li\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.235161 0.853250 0.355104 Si\n0.235161 0.146750 0.855104 Si\n0.353250 0.735161 0.855104 Si\n0.353250 0.264839 0.355104 Si\n0.646750 0.264839 0.855104 Si\n0.646750 0.735161 0.355104 Si\n0.764839 0.853250 0.855104 Si\n0.764839 0.146750 0.355104 Si\n0.735161 0.646750 0.144896 Si\n0.735161 0.353250 0.644896 Si\n0.853250 0.235161 0.144896 Si\n0.853250 0.764839 0.644896 Si\n0.146750 0.764839 0.144896 Si\n0.146750 0.235161 0.644896 Si\n0.264839 0.646750 0.644896 Si\n0.264839 0.353250 0.144896 Si\n0.241876 0.569756 0.127195 O\n0.241876 0.430244 0.627195 O\n0.208754 0.916881 0.072217 O\n0.208754 0.083119 0.572217 O\n0.319450 0.319450 0.250000 O\n0.319450 0.680550 0.750000 O\n0.416881 0.708754 0.572217 O\n0.416881 0.291246 0.072217 O\n0.430244 0.758124 0.372805 O\n0.430244 0.241876 0.872805 O\n0.569756 0.241876 0.372805 O\n0.569756 0.758124 0.872805 O\n0.583119 0.291246 0.572217 O\n0.583119 0.708754 0.072217 O\n0.680550 0.680550 0.250000 O\n0.680550 0.319450 0.750000 O\n0.791246 0.083119 0.072217 O\n0.791246 0.916881 0.572217 O\n0.758124 0.430244 0.127195 O\n0.758124 0.569756 0.627195 O\n0.741876 0.069756 0.872805 O\n0.741876 0.930244 0.372805 O\n0.708754 0.583119 0.427783 O\n0.708754 0.416881 0.927783 O\n0.819450 0.819450 0.750000 O\n0.819450 0.180550 0.250000 O\n0.916881 0.791246 0.927783 O\n0.916881 0.208754 0.427783 O\n0.930244 0.741876 0.127195 O\n0.930244 0.258124 0.627195 O\n0.069756 0.258124 0.127195 O\n0.069756 0.741876 0.627195 O\n0.083119 0.791246 0.427783 O\n0.083119 0.208754 0.927783 O\n0.180550 0.819450 0.250000 O\n0.180550 0.180550 0.750000 O\n0.291246 0.416881 0.427783 O\n0.291246 0.583119 0.927783 O\n0.258124 0.069756 0.372805 O\n0.258124 0.930244 0.872805 O\n",
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],
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"volume": 810.3343931961689,
"volume_molar": 7.624918403900805,
"formula_full": "Li4 Fe4 Si16 O40",
"formula_reduced": "LiFe(Si2O5)2",
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"energy": -509.68980144,
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"spacegroup": 130
},
{
"id": "mp-1105157",
"created_at": "2022-09-04T14:44:19.706042Z",
"structure_string": "Rb2 Nd2 Mn2 W2 O12\n1.0\n5.563592 0.000000 -0.210239\n0.000000 5.674125 0.000000\n0.013917 0.000000 9.622665\nRb Nd Mn W O\n2 2 2 2 12\ndirect\n0.232543 0.772019 0.010126 Rb\n0.767457 0.272019 0.989874 Rb\n0.263362 0.816982 0.500256 Nd\n0.736638 0.316982 0.499744 Nd\n0.747536 0.777402 0.298457 Mn\n0.252464 0.277402 0.701543 Mn\n0.771247 0.768232 0.727044 W\n0.228753 0.268232 0.272956 W\n0.556401 0.033247 0.661161 O\n0.443599 0.533247 0.338838 O\n0.510323 0.059595 0.339407 O\n0.489677 0.559595 0.660593 O\n0.949903 0.460436 0.264633 O\n0.050097 0.960436 0.735367 O\n0.949696 0.478199 0.738738 O\n0.050304 0.978199 0.261262 O\n0.848028 0.736305 0.510015 O\n0.151972 0.236305 0.489985 O\n0.702477 0.780974 0.911372 O\n0.297523 0.280974 0.088628 O\n",
"nsites": 20,
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"elements": [
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],
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"formula_full": "Rb2 Nd2 Mn2 W2 O12",
"formula_reduced": "RbNdMnWO6",
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},
{
"id": "mp-1105151",
"created_at": "2022-09-04T14:42:45.561729Z",
"structure_string": "Co6 Se8 Cl4 O20\n1.0\n7.164577 0.000009 -2.276086\n3.523164 -7.031574 4.801302\n-3.523173 -7.031546 -4.801258\nCo Se Cl O\n6 8 4 20\ndirect\n0.500004 0.500005 0.499999 Co\n0.999995 0.999990 0.999997 Co\n0.749748 0.121738 0.621846 Co\n0.250288 0.621854 0.121748 Co\n0.250257 0.878259 0.378165 Co\n0.749775 0.378164 0.878266 Co\n0.268698 0.227429 0.451935 Se\n0.768715 0.727391 0.951966 Se\n0.768741 0.048019 0.272609 Se\n0.268662 0.548086 0.772569 Se\n0.731305 0.772568 0.548058 Se\n0.231241 0.272605 0.048001 Se\n0.231259 0.951989 0.727395 Se\n0.731294 0.451947 0.227427 Se\n0.329092 0.873680 0.126331 Cl\n0.828879 0.373768 0.626224 Cl\n0.171119 0.626210 0.373786 Cl\n0.670901 0.126310 0.873697 Cl\n0.249989 0.139436 0.639309 O\n0.750019 0.639309 0.139435 O\n0.750017 0.860564 0.360691 O\n0.249993 0.360694 0.860561 O\n0.479954 0.273586 0.510584 O\n0.979869 0.773358 0.010471 O\n0.979898 0.989509 0.226627 O\n0.479919 0.489437 0.726412 O\n0.520052 0.726415 0.489417 O\n0.020090 0.226609 0.989495 O\n0.020107 0.010485 0.773372 O\n0.520057 0.510610 0.273604 O\n0.329706 0.081301 0.367911 O\n0.829385 0.581484 0.867649 O\n0.829379 0.132343 0.418510 O\n0.329718 0.632082 0.918714 O\n0.670298 0.918700 0.632082 O\n0.170641 0.418499 0.132336 O\n0.170628 0.867657 0.581495 O\n0.670307 0.367911 0.081306 O\n",
"nsites": 38,
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"elements": [
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],
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"volume": 596.5318817834684,
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