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{
"count": 146323,
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"results": [
{
"id": "mp-1177564",
"created_at": "2022-09-04T14:42:08.227420Z",
"structure_string": "Li12 Mn4 V4 P12 O48\n1.0\n8.569279 0.000000 0.000000\n-0.105954 8.725068 0.000000\n-0.293601 -0.053177 12.136968\nLi Mn V P O\n12 4 4 12 48\ndirect\n0.935224 0.486606 0.654497 Li\n0.919212 0.914381 0.308160 Li\n0.818910 0.220611 0.822255 Li\n0.680528 0.719473 0.677362 Li\n0.579097 0.414361 0.190783 Li\n0.565146 0.987464 0.845955 Li\n0.434985 0.014565 0.153223 Li\n0.420449 0.584695 0.808248 Li\n0.318774 0.280397 0.322243 Li\n0.180623 0.779214 0.177189 Li\n0.081531 0.084750 0.691721 Li\n0.064556 0.512577 0.345352 Li\n0.746128 0.472800 0.393443 Mn\n0.254087 0.527463 0.605532 Mn\n0.246477 0.463364 0.109899 Mn\n0.247538 0.029517 0.894338 Mn\n0.756358 0.973061 0.104383 V\n0.754919 0.535193 0.891610 V\n0.744694 0.036332 0.609238 V\n0.254883 0.963813 0.390262 V\n0.956534 0.751118 0.510001 P\n0.885576 0.618242 0.152277 P\n0.885281 0.890406 0.853020 P\n0.614963 0.118483 0.348581 P\n0.615886 0.389516 0.646742 P\n0.542665 0.251231 0.990929 P\n0.456965 0.749872 0.009192 P\n0.381889 0.611158 0.351449 P\n0.385165 0.880828 0.649294 P\n0.116403 0.109844 0.148237 P\n0.115769 0.381488 0.852037 P\n0.044174 0.248587 0.490152 P\n0.948629 0.108955 0.103275 O\n0.951689 0.130082 0.556613 O\n0.949999 0.331629 0.399651 O\n0.943685 0.419023 0.813695 O\n0.896606 0.638434 0.416303 O\n0.873621 0.796043 0.169199 O\n0.861132 0.579924 0.029943 O\n0.871513 0.006827 0.754140 O\n0.826146 0.730495 0.812302 O\n0.813096 0.824078 0.564805 O\n0.768219 0.527508 0.221661 O\n0.764724 0.950789 0.937203 O\n0.738401 0.451945 0.564518 O\n0.729330 0.030564 0.276216 O\n0.687569 0.322025 0.933688 O\n0.673541 0.230141 0.687687 O\n0.640790 0.079588 0.469969 O\n0.628126 0.505611 0.747077 O\n0.622818 0.297822 0.332958 O\n0.600645 0.138905 0.081754 O\n0.554125 0.836280 0.099187 O\n0.557904 0.919348 0.688191 O\n0.548343 0.612732 0.396360 O\n0.548453 0.631919 0.943395 O\n0.454486 0.372369 0.054417 O\n0.448832 0.386138 0.601683 O\n0.442070 0.079832 0.311034 O\n0.446397 0.166647 0.898506 O\n0.397771 0.862526 0.916691 O\n0.377560 0.701165 0.665997 O\n0.370982 0.493613 0.250224 O\n0.362087 0.918110 0.527288 O\n0.325542 0.770448 0.310508 O\n0.312509 0.677550 0.064892 O\n0.270063 0.969032 0.719079 O\n0.259978 0.547879 0.433176 O\n0.237706 0.048547 0.067188 O\n0.230666 0.470724 0.780771 O\n0.188200 0.175574 0.436279 O\n0.171847 0.271377 0.189445 O\n0.125622 0.994717 0.248393 O\n0.137290 0.418327 0.974962 O\n0.123577 0.202131 0.834062 O\n0.103545 0.361641 0.584070 O\n0.055963 0.582910 0.191628 O\n0.051161 0.667389 0.600536 O\n0.048652 0.870140 0.444206 O\n0.053002 0.889142 0.897574 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 3.012858201690921,
"density_atomic": 0.08815900437595937,
"volume": 907.4512645223986,
"volume_molar": 6.830999059742348,
"formula_full": "Li12 Mn4 V4 P12 O48",
"formula_reduced": "Li3MnV(PO4)3",
"formula_anonymous": "ABC3D3E12",
"energy": -609.44905296,
"energy_per_atom": -7.618113162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.00105296,
"band_gap": 0.5853000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0037822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:40.936000Z",
"spacegroup": 1
},
{
"id": "mp-777349",
"created_at": "2022-09-04T14:48:12.417134Z",
"structure_string": "Mn6 O6 F6\n1.0\n4.670662 0.000000 0.000000\n0.284573 5.688300 0.000000\n0.269219 0.609678 7.750791\nMn O F\n6 6 6\ndirect\n0.500000 0.500000 0.000000 Mn\n0.515396 0.830315 0.650321 Mn\n0.484604 0.169685 0.349679 Mn\n0.018212 0.338204 0.683889 Mn\n0.981788 0.661796 0.316111 Mn\n0.000000 0.000000 0.000000 Mn\n0.814482 0.713902 0.092250 O\n0.689812 0.533897 0.766119 O\n0.698806 0.876589 0.428118 O\n0.301194 0.123411 0.571882 O\n0.310188 0.466103 0.233881 O\n0.185518 0.286098 0.907750 O\n0.815093 0.362398 0.456041 F\n0.792170 0.033005 0.783647 F\n0.701361 0.198895 0.127182 F\n0.298639 0.801105 0.872818 F\n0.184907 0.637602 0.543959 F\n0.207830 0.966995 0.216353 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.351372107019148,
"density_atomic": 0.08741089074421883,
"volume": 205.9239969613338,
"volume_molar": 6.889462753127581,
"formula_full": "Mn6 O6 F6",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -137.81205687,
"energy_per_atom": -7.656225381666666,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -120.91005687,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 24.0038018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.393000Z",
"spacegroup": 2
},
{
"id": "mp-1651188",
"created_at": "2022-09-04T14:44:44.144732Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n4.873447 -0.153635 -1.442919\n-1.158631 10.264719 -0.025331\n-0.003709 -0.021276 8.647126\nLi Mn Co O\n14 8 2 24\ndirect\n0.997948 0.251404 0.833334 Li\n0.001420 0.749035 0.830604 Li\n0.476441 0.125115 0.910617 Li\n0.494912 0.628241 0.908987 Li\n0.515511 0.376276 0.752795 Li\n0.511976 0.869320 0.750753 Li\n0.497420 0.377011 0.082019 Li\n0.501566 0.876099 0.078777 Li\n0.490624 0.121321 0.584289 Li\n0.499996 0.615303 0.589278 Li\n0.514064 0.385266 0.420630 Li\n0.504537 0.876686 0.420818 Li\n0.497998 0.123997 0.251280 Li\n0.492427 0.620036 0.252055 Li\n0.992252 0.998215 0.996511 Mn\n0.006881 0.503749 0.999731 Mn\n0.999679 0.999324 0.665900 Mn\n0.002982 0.499684 0.667854 Mn\n0.996018 0.249114 0.164342 Mn\n0.001270 0.751857 0.162423 Mn\n0.999157 0.249192 0.503176 Mn\n0.002579 0.750055 0.503028 Mn\n0.004441 0.500432 0.335144 Co\n0.995070 0.997217 0.332257 Co\n0.229770 0.449290 0.874526 O\n0.224689 0.947222 0.870504 O\n0.768691 0.050439 0.795420 O\n0.778947 0.555037 0.797817 O\n0.212333 0.170422 0.044808 O\n0.224341 0.681874 0.047572 O\n0.780452 0.325324 0.623302 O\n0.784134 0.824795 0.622381 O\n0.217248 0.174083 0.696680 O\n0.227286 0.675752 0.695989 O\n0.779107 0.331594 0.974409 O\n0.778481 0.821241 0.970080 O\n0.242119 0.440495 0.553727 O\n0.229135 0.947496 0.538613 O\n0.764502 0.049459 0.126041 O\n0.782068 0.580904 0.120481 O\n0.208390 0.173314 0.367221 O\n0.227345 0.697993 0.366689 O\n0.770815 0.305865 0.295578 O\n0.786337 0.819333 0.294116 O\n0.243904 0.444555 0.196382 O\n0.213406 0.931062 0.199587 O\n0.766822 0.050356 0.460535 O\n0.762511 0.558140 0.470940 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.001798261138309,
"density_atomic": 0.11138536650770638,
"volume": 430.93632049663404,
"volume_molar": 5.406581626306674,
"formula_full": "Li14 Mn8 Co2 O24",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -332.74362251,
"energy_per_atom": -6.932158802291667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -299.63562251,
"band_gap": 0.7915000000000001,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:36:39.189000Z",
"spacegroup": 1
},
{
"id": "mp-1198401",
"created_at": "2022-09-04T14:46:37.490917Z",
"structure_string": "Th4 N12 F28\n1.0\n6.756986 0.000000 0.000000\n0.000000 7.838590 0.000000\n0.000000 0.000000 14.488789\nTh N F\n4 12 28\ndirect\n0.250000 0.479958 0.562165 Th\n0.250000 0.020042 0.062165 Th\n0.750000 0.520042 0.437835 Th\n0.750000 0.979958 0.937835 Th\n0.250000 0.916170 0.796598 N\n0.250000 0.583830 0.296598 N\n0.750000 0.083830 0.203402 N\n0.750000 0.416170 0.703402 N\n0.008403 0.568427 0.896939 N\n0.491597 0.931573 0.396939 N\n0.508403 0.431573 0.103061 N\n0.991597 0.068427 0.603061 N\n0.991597 0.431573 0.103061 N\n0.508403 0.068427 0.603061 N\n0.491597 0.568427 0.896939 N\n0.008403 0.931573 0.396939 N\n0.250000 0.689058 0.464733 F\n0.250000 0.810942 0.964733 F\n0.750000 0.310942 0.535267 F\n0.750000 0.189058 0.035267 F\n0.250000 0.691618 0.227125 F\n0.250000 0.808382 0.727125 F\n0.750000 0.308382 0.772875 F\n0.750000 0.191618 0.272875 F\n0.250000 0.401047 0.096951 F\n0.250000 0.098953 0.596951 F\n0.750000 0.598953 0.903049 F\n0.750000 0.901047 0.403049 F\n0.035172 0.418132 0.687091 F\n0.464828 0.081868 0.187091 F\n0.535172 0.581868 0.312909 F\n0.964828 0.918132 0.812909 F\n0.964828 0.581868 0.312909 F\n0.535172 0.918132 0.812909 F\n0.464828 0.418132 0.687091 F\n0.035172 0.081868 0.187091 F\n0.055904 0.367795 0.447544 F\n0.444096 0.132205 0.947544 F\n0.555904 0.632205 0.552456 F\n0.944096 0.867795 0.052456 F\n0.944096 0.632205 0.552456 F\n0.555904 0.867795 0.052456 F\n0.444096 0.367795 0.447544 F\n0.055904 0.132205 0.947544 F\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Th",
"N",
"F"
],
"chemical_system": "F-N-Th",
"density": 3.5231454434650904,
"density_atomic": 0.05733629426953994,
"volume": 767.4022285631933,
"volume_molar": 10.503191454421007,
"formula_full": "Th4 N12 F28",
"formula_reduced": "ThN3F7",
"formula_anonymous": "AB3C7",
"energy": -232.74842217000003,
"energy_per_atom": -5.2897368675,
"energy_above_hull": null,
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"energy_uncorrected": -219.81242217,
"band_gap": 1.3903,
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"updated_at": "2021-11-28T01:37:43.029000Z",
"spacegroup": 62
},
{
"id": "mp-755848",
"created_at": "2022-09-04T14:43:10.657299Z",
"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n5.114033 0.000000 0.000000\n1.691765 5.683129 0.000000\n1.694128 1.053326 7.573967\nLi Cr Fe O\n6 3 3 12\ndirect\n0.996577 0.667457 0.332980 Li\n0.498810 0.833833 0.167541 Li\n0.003804 0.332009 0.666784 Li\n0.999481 0.000747 0.000028 Li\n0.499918 0.499614 0.499320 Li\n0.501170 0.166425 0.833267 Li\n0.000009 0.835462 0.664450 Cr\n0.000040 0.165045 0.334944 Cr\n0.499762 0.330788 0.169302 Cr\n0.999943 0.500094 0.000084 Fe\n0.500123 0.669227 0.830815 Fe\n0.500171 0.999856 0.499877 Fe\n0.741088 0.686938 0.587307 O\n0.757445 0.482357 0.244488 O\n0.759239 0.821065 0.907969 O\n0.258474 0.651269 0.078162 O\n0.737776 0.015183 0.262605 O\n0.740834 0.346816 0.924711 O\n0.245762 0.852603 0.425978 O\n0.260244 0.987399 0.737425 O\n0.754460 0.147744 0.573691 O\n0.261643 0.311615 0.410638 O\n0.241185 0.516548 0.754912 O\n0.242044 0.179905 0.092721 O\n",
"nsites": 24,
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"elements": [
"Li",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O",
"density": 4.202969275991302,
"density_atomic": 0.10902768554597007,
"volume": 220.1275747514673,
"volume_molar": 5.523496834628159,
"formula_full": "Li6 Cr3 Fe3 O12",
"formula_reduced": "Li2CrFeO4",
"formula_anonymous": "ABC2D4",
"energy": -177.12121745000002,
"energy_per_atom": -7.380050727083334,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:36:00.356000Z",
"spacegroup": 1
},
{
"id": "mp-763268",
"created_at": "2022-09-04T14:47:00.521356Z",
"structure_string": "Mn6 O6 F6\n1.0\n4.802650 -0.000426 0.000001\n-0.001285 14.194438 -0.000001\n0.000001 0.000000 3.082330\nMn O F\n6 6 6\ndirect\n0.966682 0.999149 0.999999 Mn\n0.104670 0.331466 0.000005 Mn\n0.957643 0.666951 0.000001 Mn\n0.542473 0.167194 0.500004 Mn\n0.533462 0.498858 0.499997 Mn\n0.395356 0.831536 0.500000 Mn\n0.270113 0.267800 0.500005 O\n0.141225 0.935371 0.499997 O\n0.229870 0.767780 0.000002 O\n0.358448 0.435224 0.999996 O\n0.695365 0.565922 0.999994 O\n0.804421 0.066147 0.499996 O\n0.170066 0.605769 0.500003 F\n0.329869 0.106004 0.000002 F\n0.762213 0.234408 0.999999 F\n0.618675 0.893122 0.999999 F\n0.881448 0.393081 0.500000 F\n0.738001 0.734219 0.499999 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.264370328353153,
"density_atomic": 0.08566318846032116,
"volume": 210.12526294579297,
"volume_molar": 7.030021726064319,
"formula_full": "Mn6 O6 F6",
"formula_reduced": "MnOF",
"formula_anonymous": "ABC",
"energy": -138.14070494,
"energy_per_atom": -7.674483607777778,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:44.444000Z",
"spacegroup": 31
},
{
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"band_gap": 2.7965,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0042396,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:03.225000Z",
"spacegroup": 5
},
{
"id": "mp-1225651",
"created_at": "2022-09-04T14:44:29.161548Z",
"structure_string": "Dy8 Cr8 S24\n1.0\n3.701220 0.000000 0.000000\n0.000000 12.991488 0.000000\n0.000000 0.000000 16.204220\nDy Cr S\n8 8 24\ndirect\n0.500000 0.258412 0.894312 Dy\n0.500000 0.741588 0.105688 Dy\n0.000000 0.241588 0.394312 Dy\n0.000000 0.758412 0.605688 Dy\n0.500000 0.670522 0.846276 Dy\n0.500000 0.329478 0.153724 Dy\n0.000000 0.829478 0.346276 Dy\n0.000000 0.170522 0.653724 Dy\n0.500000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.521462 0.316371 Cr\n0.500000 0.478538 0.683629 Cr\n0.000000 0.978538 0.816371 Cr\n0.000000 0.021462 0.183629 Cr\n0.500000 0.890815 0.884042 S\n0.500000 0.109185 0.115958 S\n0.000000 0.609185 0.384042 S\n0.000000 0.390815 0.615958 S\n0.500000 0.527102 0.095170 S\n0.500000 0.472898 0.904830 S\n0.000000 0.972898 0.595170 S\n0.000000 0.027102 0.404830 S\n0.500000 0.803384 0.714080 S\n0.500000 0.196616 0.285920 S\n0.000000 0.696616 0.214080 S\n0.000000 0.303384 0.785920 S\n0.500000 0.915706 0.236811 S\n0.500000 0.084294 0.763189 S\n0.000000 0.584294 0.736811 S\n0.000000 0.415706 0.263189 S\n0.500000 0.586688 0.568800 S\n0.500000 0.413312 0.431200 S\n0.000000 0.913312 0.068800 S\n0.000000 0.086688 0.931200 S\n0.500000 0.815459 0.471500 S\n0.500000 0.184541 0.528500 S\n0.000000 0.684541 0.971500 S\n0.000000 0.315459 0.028500 S\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Dy",
"Cr",
"S"
],
"chemical_system": "Cr-Dy-S",
"density": 5.297073140046453,
"density_atomic": 0.0513367136625394,
"volume": 779.1694704678409,
"volume_molar": 11.730670567630002,
"formula_full": "Dy8 Cr8 S24",
"formula_reduced": "DyCrS3",
"formula_anonymous": "ABC3",
"energy": -276.15010218,
"energy_per_atom": -6.9037525545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.07810218,
"band_gap": 0.2275,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0042963,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.364000Z",
"spacegroup": 58
}
]
}