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{
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{
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{
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{
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"structure_string": "Cr7 P6 O24\n1.0\n6.363493 0.000000 0.000000\n-1.501072 8.022824 0.000000\n-3.006188 -3.356146 8.319638\nCr P O\n7 6 24\ndirect\n0.283223 0.322352 0.795928 Cr\n0.716777 0.677648 0.204072 Cr\n0.619040 0.039712 0.390321 Cr\n0.380960 0.960288 0.609679 Cr\n0.000000 0.500000 0.500000 Cr\n0.048019 0.213901 0.026158 Cr\n0.951981 0.786099 0.973842 Cr\n0.095624 0.097149 0.334320 P\n0.904376 0.902851 0.665680 P\n0.773510 0.352877 0.736272 P\n0.226490 0.647123 0.263728 P\n0.604390 0.258278 0.135416 P\n0.395610 0.741722 0.864584 P\n0.271775 0.545979 0.734839 O\n0.728225 0.454021 0.265161 O\n0.746964 0.208321 0.035836 O\n0.253036 0.791679 0.964164 O\n0.556208 0.130517 0.219263 O\n0.443792 0.869483 0.780737 O\n0.772807 0.290046 0.563605 O\n0.227193 0.709954 0.436395 O\n0.124649 0.291274 0.418298 O\n0.875351 0.708726 0.581702 O\n0.072097 0.048337 0.155264 O\n0.927903 0.951663 0.844736 O\n0.204831 0.449099 0.205295 O\n0.685264 0.957861 0.581376 O\n0.314736 0.042139 0.418624 O\n0.454731 0.758639 0.263424 O\n0.545269 0.241361 0.736576 O\n0.882833 0.971939 0.339266 O\n0.795169 0.550901 0.794705 O\n0.635232 0.750704 0.988617 O\n0.364768 0.249296 0.011383 O\n0.011074 0.682640 0.150728 O\n0.988926 0.317360 0.849272 O\n0.117167 0.028061 0.660734 O\n",
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{
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"structure_string": "Li10 W4 O14\n1.0\n0.031673 0.185285 5.451332\n-1.552913 5.694577 2.200918\n-9.258110 -0.031562 1.818523\nLi W O\n10 4 14\ndirect\n0.495567 0.204868 0.994651 Li\n0.504433 0.795132 0.005349 Li\n0.230627 0.545116 0.567452 Li\n0.769373 0.454884 0.432548 Li\n0.362319 0.870745 0.299907 Li\n0.637681 0.129255 0.700093 Li\n0.229621 0.056805 0.563112 Li\n0.770379 0.943195 0.436888 Li\n0.929296 0.850793 0.139932 Li\n0.070704 0.149207 0.860068 Li\n0.934692 0.309803 0.143457 W\n0.065308 0.690197 0.856543 W\n0.346438 0.401113 0.297285 W\n0.653562 0.598887 0.702715 W\n0.204471 0.043830 0.071215 O\n0.795529 0.956170 0.928785 O\n0.492478 0.254518 0.492550 O\n0.507522 0.745482 0.507450 O\n0.618582 0.580905 0.217992 O\n0.381418 0.419094 0.782008 O\n0.179968 0.515987 0.084814 O\n0.820032 0.484013 0.915186 O\n0.088869 0.671352 0.348400 O\n0.911131 0.328648 0.651600 O\n0.891279 0.801244 0.651900 O\n0.108721 0.198756 0.348100 O\n0.355066 0.853665 0.790663 O\n0.644934 0.146335 0.209337 O\n",
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{
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"structure_string": "Te4 Au2 Cl2\n1.0\n2.065984 -6.186137 0.000000\n2.065984 6.186137 0.000000\n0.000000 0.000000 8.805970\nTe Au Cl\n4 2 2\ndirect\n0.392337 0.607663 0.550394 Te\n0.607663 0.392337 0.050394 Te\n0.392337 0.607663 0.949606 Te\n0.607663 0.392337 0.449606 Te\n0.914170 0.085830 0.750000 Au\n0.085830 0.914170 0.250000 Au\n0.168450 0.831550 0.750000 Cl\n0.831550 0.168450 0.250000 Cl\n",
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{
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{
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"structure_string": "Li3 Mn1 Ni4 O8\n1.0\n-0.014659 3.063117 -5.016182\n1.670602 -2.567488 -5.016182\n-5.100576 1.540883 -2.517414\nLi Mn Ni O\n3 1 4 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.491289 0.265305 0.774016 O\n0.971621 0.263021 0.763020 O\n0.500001 0.734642 0.763020 O\n0.981201 0.750650 0.769449 O\n0.018799 0.249350 0.230551 O\n0.499999 0.265358 0.236980 O\n0.028379 0.736979 0.236980 O\n0.508711 0.734695 0.225984 O\n",
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"created_at": "2022-09-04T14:46:22.786340Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.817043 0.000000 0.000000\n0.374621 5.858947 0.000000\n0.022889 0.171427 15.713419\nMn O F\n12 7 17\ndirect\n0.961887 0.162404 0.589273 Mn\n0.000277 0.841395 0.755519 Mn\n0.033667 0.190260 0.926867 Mn\n0.967884 0.175247 0.250635 Mn\n0.991572 0.855866 0.412834 Mn\n0.980082 0.857689 0.079945 Mn\n0.525139 0.329124 0.420487 Mn\n0.519105 0.336225 0.080122 Mn\n0.504897 0.343306 0.749082 Mn\n0.482972 0.635815 0.911792 Mn\n0.506247 0.650035 0.580960 Mn\n0.499923 0.642419 0.245899 Mn\n0.766103 0.121655 0.695372 O\n0.780888 0.126411 0.358503 O\n0.799024 0.131527 0.028593 O\n0.714372 0.372496 0.527521 O\n0.706100 0.375737 0.188803 O\n0.311152 0.393431 0.974097 O\n0.288954 0.596805 0.806566 O\n0.750377 0.859196 0.865090 F\n0.762415 0.879581 0.524486 F\n0.763191 0.876467 0.189919 F\n0.753002 0.365688 0.851861 F\n0.741602 0.614605 0.692744 F\n0.733364 0.620893 0.358002 F\n0.729165 0.630498 0.017375 F\n0.265293 0.390955 0.644195 F\n0.269733 0.610623 0.466201 F\n0.255408 0.614911 0.132186 F\n0.277386 0.380344 0.315562 F\n0.238446 0.106547 0.813601 F\n0.213191 0.116759 0.484158 F\n0.220607 0.892799 0.636821 F\n0.240128 0.889154 0.977598 F\n0.218585 0.121299 0.147901 F\n0.227862 0.891831 0.299429 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.0971798096741034,
"density_atomic": 0.08117676069211435,
"volume": 443.4766759977046,
"volume_molar": 7.418552685097474,
"formula_full": "Mn12 O7 F17",
"formula_reduced": "Mn12O7F17",
"formula_anonymous": "A7B12C17",
"energy": -269.32833392,
"energy_per_atom": -7.481342608888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.64933392,
"band_gap": 0.0897999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.0010486,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.885000Z",
"spacegroup": 1
},
{
"id": "mp-1179976",
"created_at": "2022-09-04T14:46:22.787397Z",
"structure_string": "Nd4 Al6 Ge8\n1.0\n2.961901 -7.605592 0.000000\n2.961901 7.605592 0.000000\n0.000000 0.000000 8.185939\nNd Al Ge\n4 6 8\ndirect\n0.614968 0.385032 0.920234 Nd\n0.385032 0.614968 0.079766 Nd\n0.885032 0.114968 0.420234 Nd\n0.114968 0.885032 0.579766 Nd\n0.500000 0.500000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.532019 0.967981 0.750000 Al\n0.967981 0.532019 0.250000 Al\n0.467981 0.032019 0.250000 Al\n0.032019 0.467981 0.750000 Al\n0.701266 0.798734 0.750000 Ge\n0.798734 0.701266 0.250000 Ge\n0.298734 0.201266 0.250000 Ge\n0.201266 0.298734 0.750000 Ge\n0.685074 0.314926 0.552212 Ge\n0.314926 0.685074 0.447788 Ge\n0.814926 0.185074 0.052212 Ge\n0.185074 0.814926 0.947788 Ge\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Nd",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-Nd",
"density": 5.9431059874653815,
"density_atomic": 0.04880568841235352,
"volume": 368.80946843573065,
"volume_molar": 12.339014069670817,
"formula_full": "Nd4 Al6 Ge8",
"formula_reduced": "Nd2Al3Ge4",
"formula_anonymous": "A2B3C4",
"energy": -86.83624028,
"energy_per_atom": -4.824235571111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.83624028,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006439,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.120000Z",
"spacegroup": 64
}
]
}