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{
"id": "mp-9581",
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{
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{
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{
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"structure_string": "Li2 V2 P2 O10\n1.0\n4.883632 0.000000 0.000000\n0.000000 6.216937 0.000000\n0.000000 5.871706 6.383678\nLi V P O\n2 2 2 10\ndirect\n0.917518 0.051284 0.024986 Li\n0.082482 0.051284 0.524986 Li\n0.244991 0.497155 0.749228 V\n0.755009 0.497155 0.249228 V\n0.476004 0.002202 0.249704 P\n0.523996 0.002202 0.749704 P\n0.672077 0.778200 0.282754 O\n0.289719 0.142121 0.057515 O\n0.906587 0.484460 0.758662 O\n0.294967 0.855792 0.444117 O\n0.658030 0.244474 0.199931 O\n0.327923 0.778200 0.782754 O\n0.710281 0.142121 0.557515 O\n0.093413 0.484460 0.258662 O\n0.705033 0.855792 0.944117 O\n0.341970 0.244474 0.699931 O\n",
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{
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"structure_string": "Tb2 Ag2 Sn2\n1.0\n2.376005 -4.115361 0.000000\n2.376005 4.115361 0.000000\n0.000000 0.000000 7.440610\nTb Ag Sn\n2 2 2\ndirect\n0.000000 0.000000 0.726623 Tb\n0.000000 0.000000 0.226623 Tb\n0.666667 0.333333 0.538523 Ag\n0.333333 0.666667 0.038523 Ag\n0.333333 0.666667 0.446854 Sn\n0.666667 0.333333 0.946854 Sn\n",
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{
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"created_at": "2022-09-04T14:41:49.121743Z",
"structure_string": "Ca1 In4 Ge4 O14\n1.0\n-5.212115 -5.213345 -0.010815\n-5.212115 -0.010815 -5.213345\n0.000000 -5.224160 -5.224160\nCa In Ge O\n1 4 4 14\ndirect\n0.123214 0.123214 0.126786 Ca\n0.501961 0.501961 0.995147 In\n0.502291 0.994923 0.501393 In\n0.994923 0.502291 0.501393 In\n0.501961 0.501961 0.500931 In\n0.983672 0.983672 0.549724 Ge\n0.984479 0.547655 0.983933 Ge\n0.547655 0.984479 0.983933 Ge\n0.983672 0.983672 0.982932 Ge\n0.375021 0.375021 0.374979 O\n0.624448 0.624448 0.625552 O\n0.338454 0.911357 0.911804 O\n0.911357 0.338454 0.338385 O\n0.911357 0.338454 0.911804 O\n0.338454 0.911357 0.338385 O\n0.910066 0.910066 0.339934 O\n0.337103 0.337103 0.912897 O\n0.678685 0.071320 0.070345 O\n0.071320 0.678685 0.679649 O\n0.071320 0.678685 0.070345 O\n0.678685 0.071320 0.679649 O\n0.071065 0.071065 0.678935 O\n0.679207 0.679207 0.070793 O\n",
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{
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"structure_string": "Co5 Ge7\n1.0\n-3.995548 3.995548 2.926878\n3.995548 -3.995548 2.926878\n3.995548 3.995548 -2.926878\nCo Ge\n5 7\ndirect\n0.540247 0.540247 0.000000 Co\n0.721677 0.252961 0.000000 Co\n0.252961 0.252961 0.531285 Co\n0.721677 0.721677 0.468716 Co\n0.252961 0.721677 0.000000 Co\n0.159757 0.159757 0.000000 Ge\n0.019850 0.519850 0.500000 Ge\n0.519850 0.019850 0.500000 Ge\n0.018302 0.777755 0.240547 Ge\n0.777755 0.537207 0.759453 Ge\n0.777755 0.018302 0.240547 Ge\n0.537207 0.777755 0.759453 Ge\n",
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{
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{
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{
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{
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"is_magnetic": false,
"total_magnetization": 2.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.404000Z",
"spacegroup": 2
},
{
"id": "mp-555980",
"created_at": "2022-09-04T14:41:48.787662Z",
"structure_string": "Ba4 Zn6 P20 O60\n1.0\n5.434765 0.000000 0.000000\n0.000000 10.896074 0.000000\n0.000000 7.221790 21.711395\nBa Zn P O\n4 6 20 60\ndirect\n0.504697 0.389755 0.424408 Ba\n0.495303 0.610245 0.575592 Ba\n0.495303 0.389755 0.924408 Ba\n0.504697 0.610245 0.075592 Ba\n0.550741 0.500000 0.750000 Zn\n0.500000 0.000000 0.500000 Zn\n0.449259 0.500000 0.250000 Zn\n0.471565 0.000000 0.750000 Zn\n0.500000 0.000000 0.000000 Zn\n0.528435 0.000000 0.250000 Zn\n0.956137 0.682174 0.195678 P\n0.906390 0.628986 0.925656 P\n0.776955 0.724882 0.795680 P\n0.015413 0.160900 0.522169 P\n0.043863 0.317826 0.804322 P\n0.984587 0.160900 0.022169 P\n0.093610 0.628986 0.425656 P\n0.223045 0.275118 0.204320 P\n0.015413 0.839100 0.977831 P\n0.956137 0.317826 0.304322 P\n0.776955 0.275118 0.704320 P\n0.984587 0.839100 0.477831 P\n0.215726 0.957180 0.629543 P\n0.215726 0.042820 0.870457 P\n0.043863 0.682174 0.695678 P\n0.784274 0.042820 0.370457 P\n0.906390 0.371014 0.574344 P\n0.093610 0.371014 0.074344 P\n0.223045 0.724882 0.295680 P\n0.784274 0.957180 0.129543 P\n0.344736 0.396162 0.045509 O\n0.950032 0.484567 0.079248 O\n0.562400 0.055295 0.407202 O\n0.992130 0.046663 0.086069 O\n0.765566 0.149087 0.983710 O\n0.752905 0.005634 0.183406 O\n0.606018 0.390379 0.690450 O\n0.970292 0.696659 0.263670 O\n0.237679 0.168177 0.994825 O\n0.247095 0.005634 0.683406 O\n0.683311 0.853603 0.756707 O\n0.029708 0.303341 0.736330 O\n0.316689 0.146397 0.243293 O\n0.055582 0.826512 0.649058 O\n0.007870 0.953337 0.913931 O\n0.752905 0.994366 0.316594 O\n0.683311 0.146397 0.743293 O\n0.925349 0.289361 0.040981 O\n0.765566 0.850913 0.516290 O\n0.049968 0.515433 0.920752 O\n0.944418 0.173488 0.350942 O\n0.344736 0.603838 0.454491 O\n0.717654 0.384856 0.309271 O\n0.007870 0.046663 0.586069 O\n0.884374 0.261036 0.641893 O\n0.655264 0.396162 0.545509 O\n0.393982 0.390379 0.190450 O\n0.437600 0.055295 0.907202 O\n0.437600 0.944705 0.592798 O\n0.282346 0.615144 0.690729 O\n0.606018 0.609621 0.809550 O\n0.884374 0.738964 0.858107 O\n0.925349 0.710639 0.459019 O\n0.762321 0.168177 0.494825 O\n0.655264 0.603838 0.954491 O\n0.049968 0.484567 0.579248 O\n0.074651 0.289361 0.540981 O\n0.237679 0.831823 0.505175 O\n0.234434 0.149087 0.483710 O\n0.194508 0.626176 0.182297 O\n0.717654 0.615144 0.190729 O\n0.234434 0.850913 0.016290 O\n0.194508 0.373824 0.317703 O\n0.762321 0.831823 0.005175 O\n0.282346 0.384856 0.809271 O\n0.029708 0.696659 0.763670 O\n0.950032 0.515433 0.420752 O\n0.316689 0.853603 0.256707 O\n0.115626 0.738964 0.358107 O\n0.805492 0.373824 0.817703 O\n0.944418 0.826512 0.149058 O\n0.992130 0.953337 0.413931 O\n0.115626 0.261036 0.141893 O\n0.970292 0.303341 0.236330 O\n0.562400 0.944705 0.092798 O\n0.805492 0.626176 0.682297 O\n0.074651 0.710639 0.959019 O\n0.055582 0.173488 0.850942 O\n0.247095 0.994366 0.816594 O\n0.393982 0.609621 0.309550 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
"Ba",
"Zn",
"P",
"O"
],
"chemical_system": "Ba-O-P-Zn",
"density": 3.2562524465917577,
"density_atomic": 0.07000095530344079,
"volume": 1285.6967395640127,
"volume_molar": 8.602940822586161,
"formula_full": "Ba4 Zn6 P20 O60",
"formula_reduced": "Ba2Zn3(PO3)10",
"formula_anonymous": "A2B3C10D30",
"energy": -662.30911518,
"energy_per_atom": -7.358990168666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -621.08911518,
"band_gap": 4.5931,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001424,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.318000Z",
"spacegroup": 13
}
]
}