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{
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{
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{
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"structure_string": "Ca2 Cu4 O8\n1.0\n1.568002 -4.920972 0.000000\n1.568002 4.920972 0.000000\n0.000000 0.000000 9.517718\nCa Cu O\n2 4 8\ndirect\n0.605513 0.394487 0.750000 Ca\n0.394487 0.605513 0.250000 Ca\n0.136827 0.863173 0.069274 Cu\n0.863173 0.136827 0.930726 Cu\n0.136827 0.863173 0.430726 Cu\n0.863173 0.136827 0.569274 Cu\n0.772589 0.227411 0.394411 O\n0.227411 0.772589 0.605589 O\n0.227411 0.772589 0.894411 O\n0.772589 0.227411 0.105589 O\n0.061301 0.938699 0.250000 O\n0.938699 0.061301 0.750000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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{
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"structure_string": "Li6 Mn1 V3 P6 O24\n1.0\n7.970900 -4.250590 0.000000\n7.970900 4.250590 0.000000\n5.704214 0.000000 7.004620\nLi Mn V P O\n6 1 3 6 24\ndirect\n0.731624 0.338369 0.079595 Li\n0.079595 0.731624 0.338369 Li\n0.338369 0.079595 0.731624 Li\n0.669407 0.917723 0.266354 Li\n0.917723 0.266354 0.669407 Li\n0.266354 0.669407 0.917723 Li\n0.650800 0.650800 0.650800 Mn\n0.349646 0.349646 0.349646 V\n0.853333 0.853333 0.853333 V\n0.147420 0.147420 0.147420 V\n0.042287 0.454659 0.754115 P\n0.454659 0.754115 0.042287 P\n0.754115 0.042287 0.454659 P\n0.247374 0.964420 0.537144 P\n0.537144 0.247374 0.964420 P\n0.964420 0.537144 0.247374 P\n0.854554 0.443324 0.798240 O\n0.168233 0.489616 0.538997 O\n0.489616 0.538997 0.168233 O\n0.443324 0.798240 0.854554 O\n0.798240 0.854554 0.443324 O\n0.001110 0.612679 0.804238 O\n0.253888 0.878241 0.146981 O\n0.612679 0.804238 0.001110 O\n0.538997 0.168233 0.489616 O\n0.878241 0.146981 0.253888 O\n0.804238 0.001110 0.612679 O\n0.146981 0.253888 0.878241 O\n0.869360 0.739954 0.120065 O\n0.179745 0.009209 0.388251 O\n0.120065 0.869360 0.739954 O\n0.458375 0.840991 0.495404 O\n0.388251 0.179745 0.009209 O\n0.739954 0.120065 0.869360 O\n0.009209 0.388251 0.179745 O\n0.207875 0.158345 0.538054 O\n0.538054 0.207875 0.158345 O\n0.495404 0.458375 0.840991 O\n0.840991 0.495404 0.458375 O\n0.158345 0.538054 0.207875 O\n",
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{
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"created_at": "2022-09-04T14:43:23.211665Z",
"structure_string": "Lu8 Ga12 Co4\n1.0\n4.326914 -7.494435 0.000000\n4.326914 7.494435 0.000000\n0.000000 0.000000 6.831802\nLu Ga Co\n8 12 4\ndirect\n0.000000 0.000000 0.250000 Lu\n0.000000 0.000000 0.750000 Lu\n0.526398 0.052797 0.250000 Lu\n0.526398 0.473602 0.250000 Lu\n0.947203 0.473602 0.250000 Lu\n0.473602 0.947203 0.750000 Lu\n0.473602 0.526398 0.750000 Lu\n0.052797 0.526398 0.750000 Lu\n0.172740 0.345480 0.047119 Ga\n0.172740 0.827260 0.452881 Ga\n0.654520 0.827260 0.452881 Ga\n0.654520 0.827260 0.047119 Ga\n0.172740 0.827260 0.047119 Ga\n0.827260 0.654520 0.952881 Ga\n0.827260 0.172740 0.952881 Ga\n0.345480 0.172740 0.952881 Ga\n0.172740 0.345480 0.452881 Ga\n0.345480 0.172740 0.547119 Ga\n0.827260 0.654520 0.547119 Ga\n0.827260 0.172740 0.547119 Ga\n0.333333 0.666667 0.024449 Co\n0.333333 0.666667 0.475551 Co\n0.666667 0.333333 0.975551 Co\n0.666667 0.333333 0.524449 Co\n",
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{
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"structure_string": "Mg5 Hg1\n1.0\n5.371533 -2.734426 0.000000\n5.371533 2.734426 0.000000\n3.979549 0.000000 4.526990\nMg Hg\n5 1\ndirect\n0.164680 0.835320 0.500000 Mg\n0.500000 0.164680 0.835320 Mg\n0.835320 0.500000 0.164680 Mg\n0.332978 0.332978 0.332978 Mg\n0.667022 0.667022 0.667022 Mg\n0.000000 0.000000 0.000000 Hg\n",
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{
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"structure_string": "Ac2 Tl1 In1\n1.0\n0.000000 4.136998 4.136998\n4.136998 0.000000 4.136998\n4.136998 4.136998 0.000000\nAc Tl In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Ac\n0.250000 0.250000 0.250000 Ac\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 In\n",
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{
"id": "mp-639719",
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"structure_string": "Cu12 Mo8 O36\n1.0\n6.914779 0.000000 0.000000\n0.000000 7.737833 0.000000\n0.000000 0.000000 14.826030\nCu Mo O\n12 8 36\ndirect\n0.250000 0.704051 0.935755 Cu\n0.250000 0.835826 0.143353 Cu\n0.750000 0.795949 0.435755 Cu\n0.250000 0.204051 0.564245 Cu\n0.250000 0.335826 0.356647 Cu\n0.750000 0.295949 0.064245 Cu\n0.500000 0.500000 0.500000 Cu\n0.750000 0.164174 0.856647 Cu\n0.000000 0.000000 0.000000 Cu\n0.750000 0.664174 0.643353 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.250000 0.264532 0.831014 Mo\n0.250000 0.841830 0.387406 Mo\n0.750000 0.235468 0.331014 Mo\n0.250000 0.341830 0.112594 Mo\n0.750000 0.158170 0.612594 Mo\n0.750000 0.735468 0.168986 Mo\n0.750000 0.658170 0.887406 Mo\n0.250000 0.764532 0.668986 Mo\n0.534372 0.754058 0.940089 O\n0.750000 0.208352 0.730076 O\n0.250000 0.803880 0.785333 O\n0.750000 0.587307 0.516598 O\n0.534635 0.860515 0.136637 O\n0.965365 0.360515 0.363363 O\n0.465628 0.245942 0.059911 O\n0.250000 0.291648 0.230076 O\n0.534635 0.360515 0.363363 O\n0.750000 0.030806 0.389210 O\n0.250000 0.066834 0.403808 O\n0.750000 0.196120 0.214667 O\n0.250000 0.469194 0.889210 O\n0.250000 0.791648 0.269924 O\n0.750000 0.087307 0.983402 O\n0.250000 0.412693 0.483402 O\n0.250000 0.912693 0.016598 O\n0.250000 0.969194 0.610790 O\n0.465365 0.639485 0.636637 O\n0.250000 0.303880 0.714667 O\n0.750000 0.530806 0.110790 O\n0.034635 0.639485 0.636637 O\n0.965628 0.754058 0.940089 O\n0.034635 0.139485 0.863363 O\n0.750000 0.696120 0.285333 O\n0.034372 0.245942 0.059911 O\n0.034372 0.745942 0.440089 O\n0.965628 0.254058 0.559911 O\n0.965365 0.860515 0.136637 O\n0.250000 0.566834 0.096192 O\n0.750000 0.708352 0.769924 O\n0.750000 0.433166 0.903808 O\n0.465628 0.745942 0.440089 O\n0.750000 0.933166 0.596192 O\n0.534372 0.254058 0.559911 O\n0.465365 0.139485 0.863363 O\n",
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"formula_full": "Cu12 Mo8 O36",
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{
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{
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"id": "mp-1246150",
"created_at": "2022-09-04T14:43:23.167402Z",
"structure_string": "Ba1 Sr2 N2\n1.0\n4.017653 0.000000 0.002256\n-2.008826 3.479474 -0.000027\n-0.006058 -0.003572 9.640979\nBa Sr N\n1 2 2\ndirect\n0.000001 0.000000 0.500000 Ba\n0.666605 0.333307 0.196243 Sr\n0.333392 0.666693 0.803757 Sr\n0.666688 0.333347 0.697189 N\n0.333314 0.666652 0.302810 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ba",
"Sr",
"N"
],
"chemical_system": "Ba-N-Sr",
"density": 4.196250321169788,
"density_atomic": 0.03709903756501047,
"volume": 134.77438575699583,
"volume_molar": 16.23260643742336,
"formula_full": "Ba1 Sr2 N2",
"formula_reduced": "BaSr2N2",
"formula_anonymous": "AB2C2",
"energy": -24.57846208,
"energy_per_atom": -4.915692416000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.85646208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0201487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.493000Z",
"spacegroup": 164
},
{
"id": "mp-1218481",
"created_at": "2022-09-04T14:43:23.188350Z",
"structure_string": "Sr3 Pr1 Mn4 O12\n1.0\n3.859968 -3.947360 0.000000\n3.859968 3.947360 0.000000\n0.000000 0.000000 7.715048\nSr Pr Mn O\n3 1 4 12\ndirect\n0.495253 0.504747 0.000000 Sr\n0.499536 0.500464 0.500000 Sr\n0.001391 0.998609 0.000000 Sr\n0.006115 0.993885 0.500000 Pr\n0.500831 0.000549 0.749959 Mn\n0.999451 0.499169 0.250041 Mn\n0.999451 0.499169 0.749959 Mn\n0.500831 0.000549 0.250041 Mn\n0.754734 0.755115 0.259911 O\n0.244885 0.245266 0.740089 O\n0.754734 0.755115 0.740089 O\n0.244885 0.245266 0.259911 O\n0.963894 0.468829 0.000000 O\n0.454345 0.967136 0.500000 O\n0.032864 0.545655 0.500000 O\n0.531171 0.036106 0.000000 O\n0.757257 0.242743 0.706899 O\n0.250557 0.749443 0.220494 O\n0.757257 0.242743 0.293101 O\n0.250557 0.749443 0.779506 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Sr",
"Pr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Pr-Sr",
"density": 5.759976619684173,
"density_atomic": 0.0850689215936099,
"volume": 235.1034858011217,
"volume_molar": 7.079131423305083,
"formula_full": "Sr3 Pr1 Mn4 O12",
"formula_reduced": "Sr3PrMn4O12",
"formula_anonymous": "AB3C4D12",
"energy": -157.98277062,
"energy_per_atom": -7.899138531,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.06677062,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9999079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.304000Z",
"spacegroup": 38
}
]
}