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{
"id": "jvasp-55472",
"created_at": "2022-09-04T14:38:11.278591Z",
"updated_at": "2022-09-04T14:38:11.278626Z",
"structure_string": "Na4 Mn4 P4 O16\n1.0\n5.110895 0.000000 0.000000\n-0.000000 6.897300 0.000000\n0.000000 0.000000 9.154197\nNa Mn P O\n4 4 4 16\ndirect\n0.025393 0.250000 0.648425 Na\n0.525393 0.750000 0.851575 Na\n0.974608 0.750000 0.351575 Na\n0.474607 0.250000 0.148425 Na\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.470417 0.750000 0.176067 P\n0.970418 0.250000 0.323933 P\n0.529583 0.250000 0.823933 P\n0.029583 0.750000 0.676068 P\n0.259471 0.250000 0.378665 O\n0.759471 0.750000 0.121335 O\n0.328245 0.567137 0.120262 O\n0.828245 0.432863 0.379738 O\n0.671756 0.067137 0.879738 O\n0.171755 0.932863 0.620262 O\n0.671756 0.432863 0.879738 O\n0.546647 0.250000 0.652380 O\n0.328245 0.932863 0.120262 O\n0.828245 0.067137 0.379738 O\n0.453354 0.750000 0.347620 O\n0.953354 0.250000 0.152380 O\n0.240529 0.250000 0.878666 O\n0.046647 0.750000 0.847620 O\n0.171755 0.567137 0.620262 O\n0.740530 0.750000 0.621335 O\n",
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{
"id": "jvasp-55273",
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"structure_string": "Na4 Tm4 Ge4 O16\n1.0\n5.280856 0.000000 0.000000\n-0.000000 6.376611 0.000000\n0.000000 0.000000 11.349010\nNa Tm Ge O\n4 4 4 16\ndirect\n0.500000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.995841 0.750000 0.776307 Tm\n0.495841 0.250000 0.723693 Tm\n0.004159 0.250000 0.223693 Tm\n0.504160 0.750000 0.276307 Tm\n0.553347 0.750000 0.597129 Ge\n0.053346 0.250000 0.902871 Ge\n0.446654 0.250000 0.402871 Ge\n0.946655 0.750000 0.097129 Ge\n0.723317 0.250000 0.889478 O\n0.223316 0.750000 0.610522 O\n0.711537 0.538817 0.675295 O\n0.211537 0.461182 0.824705 O\n0.288463 0.038817 0.324705 O\n0.788464 0.961182 0.175295 O\n0.288463 0.461182 0.324705 O\n0.325456 0.250000 0.548189 O\n0.711537 0.961182 0.675295 O\n0.211537 0.038817 0.824705 O\n0.674545 0.750000 0.451811 O\n0.174544 0.250000 0.048189 O\n0.776684 0.250000 0.389478 O\n0.825456 0.750000 0.951811 O\n0.788464 0.538817 0.175295 O\n0.276684 0.750000 0.110522 O\n",
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"formula_full": "Na4 Tm4 Ge4 O16",
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{
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"created_at": "2022-09-04T14:38:28.147870Z",
"updated_at": "2022-09-04T14:38:28.147896Z",
"structure_string": "Na4 Co4 P4 O16\n1.0\n5.227237 -0.003850 0.000001\n-0.035196 7.438356 -0.000004\n-0.000000 0.000000 9.943193\nNa Co P O\n4 4 4 16\ndirect\n0.711897 0.514852 0.118595 Na\n0.211897 0.014851 0.381406 Na\n0.288103 0.485149 0.881405 Na\n0.788103 0.985150 0.618595 Na\n0.699056 0.005770 0.170974 Co\n0.199056 0.505770 0.329026 Co\n0.800944 0.494230 0.670974 Co\n0.300943 0.994230 0.829026 Co\n0.806587 0.221248 0.903974 P\n0.693413 0.278752 0.403975 P\n0.193413 0.778754 0.096025 P\n0.306586 0.721248 0.596025 P\n0.659332 0.071599 0.828758 O\n0.340668 0.928402 0.171242 O\n0.721755 0.414481 0.860077 O\n0.221754 0.914482 0.639923 O\n0.278245 0.585518 0.139923 O\n0.778246 0.085518 0.360077 O\n0.095623 0.205176 0.870738 O\n0.257314 0.714129 0.442514 O\n0.404376 0.294825 0.370738 O\n0.904376 0.794825 0.129262 O\n0.742686 0.285872 0.557487 O\n0.242685 0.785872 0.942513 O\n0.159332 0.571600 0.671241 O\n0.757314 0.214129 0.057486 O\n0.595623 0.705176 0.629261 O\n0.840669 0.428401 0.328758 O\n",
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{
"id": "jvasp-48084",
"created_at": "2022-09-04T14:38:28.006608Z",
"updated_at": "2022-09-04T14:38:28.006639Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n4.962793 -0.000129 -0.003328\n0.000641 5.508068 0.000115\n0.038002 0.001573 6.061036\nLi Co Si O\n2 2 2 8\ndirect\n0.023075 0.338125 0.253845 Li\n0.523165 0.661871 0.753941 Li\n0.522963 0.171645 -0.000087 Co\n0.023035 0.828310 0.500048 Co\n0.018383 0.840067 0.003119 Si\n0.518362 0.159953 0.503005 Si\n0.149760 0.115652 0.023733 O\n0.687358 0.864101 0.984743 O\n0.089561 0.679496 0.226372 O\n0.633048 0.291715 0.276088 O\n0.187340 0.135875 0.484690 O\n0.649819 0.884374 0.523779 O\n0.589525 0.320523 0.726179 O\n0.133130 0.708290 0.776290 O\n",
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"formula_full": "Li2 Co2 Si2 O8",
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{
"id": "jvasp-38268",
"created_at": "2022-09-04T14:38:19.938159Z",
"updated_at": "2022-09-04T14:38:19.938168Z",
"structure_string": "Rb4 Mg4 P4 O16\n1.0\n5.448183 0.000000 0.000000\n0.000000 8.753418 0.000000\n0.000000 0.000000 9.357220\nRb Mg P O\n4 4 4 16\ndirect\n0.230720 0.497481 0.220649 Rb\n0.230720 0.997481 0.279351 Rb\n0.730720 0.002520 0.720649 Rb\n0.730720 0.502520 0.779351 Rb\n0.246522 0.310757 0.580260 Mg\n0.246522 0.810757 0.919740 Mg\n0.746522 0.189243 0.080260 Mg\n0.746522 0.689243 0.419740 Mg\n0.746231 0.294770 0.417377 P\n0.746231 0.794770 0.082623 P\n0.246231 0.205230 0.917377 P\n0.246231 0.705230 0.582623 P\n0.848712 0.243558 0.270825 O\n0.848712 0.743558 0.229175 O\n0.735631 0.470361 0.421952 O\n0.735631 0.970361 0.078048 O\n0.484316 0.229499 0.442242 O\n0.484316 0.729499 0.057758 O\n0.420066 0.765427 0.463558 O\n0.984316 0.270501 0.942242 O\n0.348712 0.256442 0.770825 O\n0.348712 0.756442 0.729175 O\n0.235632 0.029640 0.921952 O\n0.235632 0.529640 0.578048 O\n0.920066 0.234573 0.536442 O\n0.984316 0.770501 0.557758 O\n0.420066 0.265427 0.036442 O\n0.920066 0.734574 0.963558 O\n",
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],
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{
"id": "jvasp-109734",
"created_at": "2022-09-04T14:38:12.872620Z",
"updated_at": "2022-09-04T14:38:12.872648Z",
"structure_string": "In1 Cu1 Ge1 S4\n1.0\n5.026793 0.043496 -4.028562\n-1.132208 4.897820 -4.028562\n-0.034282 -0.043496 6.441799\nIn Cu Ge S\n1 1 1 4\ndirect\n0.500000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 Ge\n0.373916 0.369749 0.469804 S\n0.899944 0.904113 0.530196 S\n0.630250 0.100056 0.004168 S\n0.095888 0.626083 0.995832 S\n",
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"formula_full": "In1 Cu1 Ge1 S4",
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},
{
"id": "jvasp-57350",
"created_at": "2022-09-04T14:38:14.912086Z",
"updated_at": "2022-09-04T14:38:14.912104Z",
"structure_string": "Na2 Ni2 As2 O8\n1.0\n4.802576 -0.002176 7.991028\n2.214882 4.261342 7.991028\n-0.003585 -0.002176 9.323156\nNa Ni As O\n2 2 2 8\ndirect\n0.713130 0.713127 0.713129 Na\n0.286872 0.286871 0.286872 Na\n0.835578 0.835574 0.835576 Ni\n0.164425 0.164424 0.164424 Ni\n0.433890 0.433888 0.433889 As\n0.566113 0.566110 0.566112 As\n0.463728 0.783729 0.115572 O\n0.536274 0.216269 0.884429 O\n0.115572 0.463727 0.783730 O\n0.783731 0.115570 0.463728 O\n0.370603 0.370602 0.370603 O\n0.216271 0.884428 0.536273 O\n0.629399 0.629396 0.629398 O\n0.884430 0.536271 0.216271 O\n",
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"volume": 191.01436258169815,
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"formula_full": "Na2 Ni2 As2 O8",
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{
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"created_at": "2022-09-04T14:38:13.609889Z",
"updated_at": "2022-09-04T14:38:13.609910Z",
"structure_string": "Li2 Fe2 Si2 O8\n1.0\n-0.000000 3.975506 3.975506\n3.926963 0.054219 3.921287\n3.926963 3.921287 0.054219\nLi Fe Si O\n2 2 2 8\ndirect\n0.500001 0.500000 -0.000000 Li\n0.500001 -0.000000 0.500000 Li\n0.000001 0.500000 0.500000 Fe\n0.500001 0.500000 0.500000 Fe\n0.111157 0.138843 0.138843 Si\n0.888846 0.861156 0.861156 Si\n0.238198 0.254535 0.254535 O\n0.752734 0.254535 0.254535 O\n0.241145 0.759662 0.258047 O\n0.241145 0.258047 0.759662 O\n0.758857 0.741952 0.240337 O\n0.758857 0.240337 0.741952 O\n0.247268 0.745464 0.745464 O\n0.761804 0.745464 0.745464 O\n",
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"formula_full": "Li2 Fe2 Si2 O8",
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"created_at": "2022-09-04T14:38:14.674531Z",
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"structure_string": "Er4 Mo4 O16 F4\n1.0\n0.000000 5.183504 -0.002452\n12.224342 0.000000 0.000000\n0.000000 -2.617513 -6.088565\nEr Mo O F\n4 4 16 4\ndirect\n0.360891 0.050501 0.199667 Er\n0.360891 0.449499 0.699667 Er\n0.639109 0.949499 0.800334 Er\n0.639109 0.550501 0.300333 Er\n0.076810 0.144228 0.628698 Mo\n0.076810 0.355772 0.128698 Mo\n0.923190 0.644228 0.871303 Mo\n0.923190 0.855772 0.371302 Mo\n0.241552 0.654349 0.096095 O\n0.189755 0.279087 0.705256 O\n0.002270 0.069151 0.837175 O\n0.758448 0.154349 0.403905 O\n0.002270 0.430849 0.337175 O\n0.997730 0.569150 0.662826 O\n0.997730 0.930849 0.162825 O\n0.810245 0.779087 0.794744 O\n0.308945 0.065214 0.537269 O\n0.189755 0.220913 0.205256 O\n0.758448 0.345651 0.903906 O\n0.308944 0.434786 0.037268 O\n0.810245 0.720913 0.294744 O\n0.241552 0.845651 0.596095 O\n0.691055 0.934786 0.462732 O\n0.691056 0.565214 0.962732 O\n0.545112 0.099444 0.963566 F\n0.545111 0.400556 0.463565 F\n0.454888 0.900556 0.036435 F\n0.454888 0.599444 0.536435 F\n",
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"created_at": "2022-09-04T14:37:18.540870Z",
"updated_at": "2022-09-04T14:37:18.540901Z",
"structure_string": "Li4 Zn4 P4 O16\n1.0\n4.989313 0.000000 0.000000\n0.000000 6.654800 0.000000\n0.000000 0.000000 10.070353\nLi Zn P O\n4 4 4 16\ndirect\n0.180027 0.712830 0.654833 Li\n0.680027 0.212830 0.845166 Li\n0.819972 0.212830 0.345166 Li\n0.319973 0.712830 0.154833 Li\n0.820051 0.713472 0.344028 Zn\n0.179948 0.213472 0.655971 Zn\n0.679948 0.713472 0.844028 Zn\n0.320051 0.213472 0.155972 Zn\n0.678953 0.463132 0.592208 P\n0.178954 0.963132 0.907791 P\n0.321046 0.963132 0.407791 P\n0.821046 0.463132 0.092209 P\n0.629824 0.964079 0.387841 O\n0.744437 0.462638 0.943198 O\n0.702950 0.654277 0.158532 O\n0.255563 0.962638 0.056802 O\n0.870175 0.964079 0.887841 O\n0.370175 0.464079 0.612159 O\n0.791444 0.270573 0.659607 O\n0.297049 0.154277 0.841468 O\n0.129825 0.464079 0.112159 O\n0.755562 0.462638 0.443198 O\n0.797049 0.654277 0.658532 O\n0.708555 0.270573 0.159607 O\n0.244437 0.962638 0.556801 O\n0.208556 0.770573 0.340393 O\n0.202950 0.154277 0.341468 O\n0.291444 0.770573 0.840393 O\n",
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"formula_full": "Li4 Zn4 P4 O16",
"formula_reduced": "LiZnPO4",
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{
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"created_at": "2022-09-04T14:37:27.771579Z",
"updated_at": "2022-09-04T14:37:27.771598Z",
"structure_string": "K2 Nd2 Ge2 S8\n1.0\n0.000000 6.629967 0.019602\n6.723758 0.000000 0.000000\n0.000000 -2.613391 -8.190989\nK Nd Ge S\n2 2 2 8\ndirect\n0.733211 0.990944 0.935352 K\n0.266790 0.490944 0.064648 K\n0.229615 0.503009 0.553394 Nd\n0.770386 0.003009 0.446606 Nd\n0.781214 0.473377 0.685025 Ge\n0.218786 0.973377 0.314976 Ge\n0.581998 0.469811 0.848172 S\n0.026584 0.232392 0.730751 S\n0.985979 0.744275 0.716297 S\n0.420476 0.919193 0.573663 S\n0.579525 0.419192 0.426338 S\n0.014022 0.244275 0.283703 S\n0.973416 0.732392 0.269250 S\n0.418003 0.969811 0.151828 S\n",
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],
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"formula_full": "K2 Nd2 Ge2 S8",
"formula_reduced": "KNdGeS4",
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{
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"created_at": "2022-09-04T14:37:28.643690Z",
"updated_at": "2022-09-04T14:37:28.643732Z",
"structure_string": "Li2 V2 Co2 O8\n1.0\n5.136407 -0.003526 -0.000000\n2.020344 4.722383 0.000000\n0.000000 0.000000 6.114468\nLi V Co O\n2 2 2 8\ndirect\n0.337496 0.337495 0.750000 Li\n0.662504 0.662503 0.250000 Li\n0.352496 0.352495 0.250000 V\n0.647504 0.647503 0.750000 V\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.234467 0.234466 0.023940 O\n0.234467 0.234466 0.476060 O\n0.236578 0.728092 0.250000 O\n0.271907 0.763421 0.750000 O\n0.728093 0.236578 0.250000 O\n0.763422 0.271907 0.750000 O\n0.765534 0.765532 0.523940 O\n0.765534 0.765532 0.976060 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"V",
"Co",
"O"
],
"chemical_system": "Co-Li-O-V",
"density": 4.0476468364319045,
"density_atomic": 0.09436722727125621,
"volume": 148.35658951552486,
"volume_molar": 6.381601890971649,
"formula_full": "Li2 V2 Co2 O8",
"formula_reduced": "LiVCoO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.6396884428571425,
"spacegroup": 63
}
]
}