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{
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"results": [
{
"id": "mp-755712",
"created_at": "2022-09-04T14:47:10.514726Z",
"structure_string": "Rb16 Fe4 O16\n1.0\n2.543408 6.285300 -0.011053\n-0.765084 -3.625122 9.262096\n10.915291 -6.556941 0.003931\nRb Fe O\n16 4 16\ndirect\n0.954912 0.025906 0.138518 Rb\n0.454901 0.025881 0.638487 Rb\n0.545139 0.974117 0.361620 Rb\n0.045236 0.974095 0.861611 Rb\n0.094459 0.426100 0.133807 Rb\n0.594419 0.426089 0.633809 Rb\n0.405487 0.573803 0.366090 Rb\n0.905541 0.573816 0.866077 Rb\n0.375214 0.850164 0.109993 Rb\n0.875220 0.850178 0.610014 Rb\n0.124968 0.149861 0.390131 Rb\n0.625041 0.149891 0.890121 Rb\n0.703509 0.629180 0.115877 Rb\n0.203474 0.629177 0.615861 Rb\n0.796726 0.370936 0.384019 Rb\n0.296724 0.370955 0.884012 Rb\n0.038653 0.247285 0.626392 Fe\n0.961161 0.752738 0.373574 Fe\n0.538726 0.247320 0.126430 Fe\n0.461310 0.752608 0.873669 Fe\n0.321649 0.122621 0.040009 O\n0.821533 0.122534 0.539952 O\n0.178286 0.877511 0.460006 O\n0.678291 0.877446 0.959958 O\n0.691604 0.373348 0.024269 O\n0.191550 0.373285 0.524266 O\n0.808313 0.626767 0.475732 O\n0.308359 0.626736 0.975747 O\n0.748837 0.194686 0.210870 O\n0.248648 0.194652 0.710819 O\n0.751105 0.805260 0.289104 O\n0.251167 0.805190 0.789104 O\n0.091415 0.697949 0.277653 O\n0.591377 0.697840 0.777656 O\n0.408616 0.302078 0.222369 O\n0.908428 0.301997 0.722375 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Rb",
"density": 3.8850043785568458,
"density_atomic": 0.04560495897257943,
"volume": 789.3878387577427,
"volume_molar": 13.205012997864749,
"formula_full": "Rb16 Fe4 O16",
"formula_reduced": "Rb4FeO4",
"formula_anonymous": "AB4C4",
"energy": -183.67422213000003,
"energy_per_atom": -5.102061725833334,
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"band_gap": 0.5550000000000002,
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"is_magnetic": true,
"total_magnetization": 1.18e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.645000Z",
"spacegroup": 2
},
{
"id": "mp-18059",
"created_at": "2022-09-04T14:47:10.519660Z",
"structure_string": "Zr6 Mn6 Si12\n1.0\n-2.581614 3.946291 8.668014\n2.581614 -3.946291 8.668014\n2.581614 3.946291 -8.668014\nZr Mn Si\n6 6 12\ndirect\n0.353657 0.094700 0.258957 Zr\n0.646343 0.905300 0.741043 Zr\n0.164258 0.905300 0.258957 Zr\n0.835742 0.094700 0.741043 Zr\n0.641104 0.641104 0.000000 Zr\n0.358896 0.358896 0.000000 Zr\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.247838 0.500000 0.747838 Mn\n0.752162 0.500000 0.252162 Mn\n0.000000 0.755408 0.755408 Si\n0.000000 0.244592 0.244592 Si\n0.500000 0.245456 0.745456 Si\n0.500000 0.754544 0.254544 Si\n0.201975 0.201975 0.000000 Si\n0.798025 0.798025 0.000000 Si\n0.288366 0.788366 0.500000 Si\n0.711634 0.211634 0.500000 Si\n0.713538 0.363092 0.350445 Si\n0.286462 0.636908 0.649555 Si\n0.987353 0.636908 0.350445 Si\n0.012647 0.363092 0.649555 Si\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Zr",
"density": 5.706990574787704,
"density_atomic": 0.06794401887094974,
"volume": 353.2319753646701,
"volume_molar": 8.863386152412067,
"formula_full": "Zr6 Mn6 Si12",
"formula_reduced": "ZrMnSi2",
"formula_anonymous": "ABC2",
"energy": -187.14995263,
"energy_per_atom": -7.797914692916667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -188.00195263,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.5828726,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.668000Z",
"spacegroup": 71
},
{
"id": "mp-1932798",
"created_at": "2022-09-04T14:47:10.540687Z",
"structure_string": "Ca1 Cr2 F12\n1.0\n9.636038 -0.005504 6.129062\n1.695319 4.448172 3.043027\n-0.007229 -0.031644 5.711345\nCa Cr F\n1 2 12\ndirect\n0.750000 0.500000 0.500000 Ca\n0.010181 0.988813 0.996014 Cr\n0.489819 0.011187 0.003986 Cr\n0.155867 0.125683 0.783097 F\n0.656889 0.125267 0.782637 F\n0.059184 0.788732 0.311818 F\n0.561840 0.782719 0.313170 F\n0.107371 0.684124 0.875396 F\n0.609073 0.683168 0.876906 F\n0.440816 0.211268 0.688182 F\n0.938160 0.217281 0.686830 F\n0.344133 0.874317 0.216903 F\n0.843111 0.874733 0.217363 F\n0.392629 0.315876 0.124604 F\n0.890927 0.316832 0.123094 F\n",
"nsites": 15,
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"elements": [
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"Cr",
"F"
],
"chemical_system": "Ca-Cr-F",
"density": 2.514945356553311,
"density_atomic": 0.061061601969606284,
"volume": 245.6535615863194,
"volume_molar": 9.862402173787629,
"formula_full": "Ca1 Cr2 F12",
"formula_reduced": "CaCr2F12",
"formula_anonymous": "AB2C12",
"energy": -85.0676208,
"energy_per_atom": -5.67117472,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -75.5256208,
"band_gap": 1.4544,
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"is_magnetic": true,
"total_magnetization": 1.9998983,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.437000Z",
"spacegroup": 2
},
{
"id": "mp-766014",
"created_at": "2022-09-04T14:47:10.564684Z",
"structure_string": "Li6 Cr1 Fe3 P6 O24\n1.0\n8.572123 0.000000 0.000000\n4.126245 7.569339 0.000000\n4.129110 2.455010 7.160344\nLi Cr Fe P O\n6 1 3 6 24\ndirect\n0.025172 0.006854 0.997413 Li\n0.750250 0.153250 0.347042 Li\n0.475734 0.503117 0.493786 Li\n0.249884 0.843088 0.652525 Li\n0.654859 0.251574 0.841123 Li\n0.840727 0.654933 0.249483 Li\n0.856107 0.854493 0.854465 Cr\n0.146276 0.144568 0.137120 Fe\n0.353004 0.362975 0.354546 Fe\n0.646997 0.647850 0.648740 Fe\n0.048485 0.750997 0.452684 P\n0.453522 0.049378 0.748075 P\n0.749613 0.455648 0.046340 P\n0.249346 0.541583 0.957626 P\n0.543997 0.961754 0.250141 P\n0.955402 0.248373 0.537584 P\n0.126864 0.291290 0.496086 O\n0.301035 0.509899 0.118813 O\n0.044801 0.922935 0.271107 O\n0.529885 0.120386 0.296385 O\n0.238884 0.593097 0.429878 O\n0.019100 0.803246 0.615307 O\n0.263916 0.067696 0.907863 O\n0.452297 0.231745 0.577161 O\n0.592657 0.431153 0.240064 O\n0.196779 0.380610 0.990503 O\n0.087600 0.734883 0.935007 O\n0.372419 0.003632 0.207303 O\n0.615519 0.016091 0.804767 O\n0.907680 0.262496 0.067275 O\n0.804973 0.615531 0.016094 O\n0.410284 0.566767 0.763971 O\n0.565998 0.768374 0.410704 O\n0.733655 0.934068 0.085643 O\n0.969898 0.201476 0.379395 O\n0.765251 0.411514 0.568427 O\n0.486401 0.886363 0.693224 O\n0.936571 0.086544 0.730360 O\n0.691173 0.488442 0.887104 O\n0.886980 0.690327 0.489864 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Cr",
"Fe",
"P",
"O"
],
"chemical_system": "Cr-Fe-Li-O-P",
"density": 2.9701107189542415,
"density_atomic": 0.08609536151538835,
"volume": 464.60110389164873,
"volume_molar": 6.994733112217231,
"formula_full": "Li6 Cr1 Fe3 P6 O24",
"formula_reduced": "Li6CrFe3(PO4)6",
"formula_anonymous": "AB3C6D6E24",
"energy": -297.8777504,
"energy_per_atom": -7.446943760000001,
"energy_above_hull": null,
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"energy_uncorrected": -272.6227504,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.118000Z",
"spacegroup": 1
},
{
"id": "mp-1174149",
"created_at": "2022-09-04T14:47:10.567885Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n3.093882 0.000000 0.000000\n0.430095 5.050974 0.000000\n0.982956 2.136195 9.735968\nLi Mn Co O\n4 3 1 8\ndirect\n0.000642 0.751483 0.750919 Li\n0.500555 0.752692 0.247378 Li\n0.499445 0.247308 0.752622 Li\n0.999358 0.248517 0.249081 Li\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Co\n0.477783 0.867829 0.886545 O\n0.976316 0.865129 0.383620 O\n0.978590 0.357963 0.885909 O\n0.475952 0.365229 0.382833 O\n0.524048 0.634771 0.617167 O\n0.021410 0.642037 0.114091 O\n0.023684 0.134871 0.616380 O\n0.522217 0.132171 0.113455 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.142002282887493,
"density_atomic": 0.1051627576870831,
"volume": 152.14511631207674,
"volume_molar": 5.726495664861863,
"formula_full": "Li4 Mn3 Co1 O8",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
"energy": -114.01671581,
"energy_per_atom": -7.126044738125,
"energy_above_hull": null,
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"energy_uncorrected": -101.87871581,
"band_gap": 0.4838,
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"is_magnetic": true,
"total_magnetization": 14.0002302,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:56.073000Z",
"spacegroup": 2
},
{
"id": "mp-1638873",
"created_at": "2022-09-04T14:47:10.573288Z",
"structure_string": "Li6 Fe4 P8 H2 O28\n1.0\n5.209749 0.003184 -0.089801\n0.260458 8.463726 1.063107\n2.732216 0.172895 12.647420\nLi Fe P H O\n6 4 8 2 28\ndirect\n0.500172 0.000050 0.499891 Li\n0.000451 0.499949 0.499868 Li\n0.694860 0.448496 0.058624 Li\n0.194821 0.948562 0.058674 Li\n0.805121 0.051455 0.941350 Li\n0.305131 0.551558 0.941354 Li\n0.374337 0.918386 0.768574 Fe\n0.625774 0.081531 0.231265 Fe\n0.874821 0.418244 0.768452 Fe\n0.125052 0.581753 0.231605 Fe\n0.433221 0.333387 0.631652 P\n0.932821 0.833492 0.631755 P\n0.067203 0.166475 0.368190 P\n0.566736 0.666580 0.368447 P\n0.349073 0.228214 0.857491 P\n0.848919 0.728166 0.857514 P\n0.151065 0.271907 0.142443 P\n0.650830 0.771764 0.142576 P\n0.750504 0.249846 0.499928 H\n0.249553 0.750147 0.500147 H\n0.164378 0.409597 0.633615 O\n0.663922 0.909532 0.633683 O\n0.336138 0.090447 0.366202 O\n0.835555 0.590307 0.366382 O\n0.185484 0.379568 0.864510 O\n0.685296 0.879499 0.864558 O\n0.314687 0.120575 0.135391 O\n0.814470 0.620448 0.135512 O\n0.209302 0.075380 0.914812 O\n0.709290 0.575316 0.914830 O\n0.290740 0.424778 0.085177 O\n0.790517 0.924661 0.085297 O\n0.390272 0.190205 0.734625 O\n0.890092 0.690201 0.734630 O\n0.109836 0.309817 0.265343 O\n0.609558 0.809703 0.265444 O\n0.519916 0.243081 0.536349 O\n0.019701 0.743305 0.536366 O\n0.980457 0.256592 0.463614 O\n0.480289 0.756963 0.463718 O\n0.872828 0.252995 0.121402 O\n0.372577 0.752897 0.121519 O\n0.627328 0.247088 0.878528 O\n0.127189 0.747102 0.878528 O\n0.642509 0.441164 0.649835 O\n0.141999 0.941332 0.649951 O\n0.858003 0.058654 0.349987 O\n0.357201 0.558834 0.350395 O\n",
"nsites": 48,
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"elements": [
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"Fe",
"P",
"H",
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],
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"density": 2.861180147716813,
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"volume": 558.7876789020683,
"volume_molar": 7.010620952712369,
"formula_full": "Li6 Fe4 P8 H2 O28",
"formula_reduced": "Li3Fe2P4HO14",
"formula_anonymous": "AB2C3D4E14",
"energy": -351.12461224,
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"energy_uncorrected": -322.86461224,
"band_gap": 4.2043,
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"updated_at": "2021-11-28T01:37:58.966000Z",
"spacegroup": 2
},
{
"id": "mp-1210590",
"created_at": "2022-09-04T14:47:10.574172Z",
"structure_string": "Nd8 Co92 B12\n1.0\n-6.880950 6.880950 6.880950\n6.880950 -6.880950 6.880950\n6.880950 6.880950 -6.880950\nNd Co B\n8 92 12\ndirect\n0.114084 0.114084 0.114084 Nd\n0.385916 0.500000 0.000000 Nd\n0.000000 0.385916 0.500000 Nd\n0.614084 0.614084 0.614084 Nd\n0.500000 0.000000 0.385916 Nd\n0.885916 0.500000 0.000000 Nd\n0.500000 0.000000 0.885916 Nd\n0.000000 0.885916 0.500000 Nd\n0.305189 0.056519 0.993146 Co\n0.194811 0.187957 0.751330 Co\n0.936628 0.443481 0.748670 Co\n0.056519 0.993146 0.305189 Co\n0.805189 0.493146 0.556519 Co\n0.563372 0.312043 0.506854 Co\n0.187957 0.751330 0.194811 Co\n0.694811 0.251330 0.687957 Co\n0.443481 0.748670 0.936628 Co\n0.436628 0.248670 0.943481 Co\n0.312043 0.506854 0.563372 Co\n0.063372 0.006854 0.812043 Co\n0.993146 0.305189 0.056519 Co\n0.556519 0.805189 0.493146 Co\n0.748670 0.936628 0.443481 Co\n0.943481 0.436628 0.248670 Co\n0.506854 0.563372 0.312043 Co\n0.812043 0.063372 0.006854 Co\n0.751330 0.194811 0.187957 Co\n0.687957 0.694811 0.251330 Co\n0.493146 0.556519 0.805189 Co\n0.251330 0.687957 0.694811 Co\n0.006854 0.812043 0.063372 Co\n0.248670 0.943481 0.436628 Co\n0.418730 0.168730 0.250000 Co\n0.081270 0.331270 0.750000 Co\n0.168730 0.250000 0.418730 Co\n0.918730 0.750000 0.668730 Co\n0.331270 0.750000 0.081270 Co\n0.581270 0.250000 0.831270 Co\n0.250000 0.418730 0.168730 Co\n0.668730 0.918730 0.750000 Co\n0.750000 0.081270 0.331270 Co\n0.831270 0.581270 0.250000 Co\n0.750000 0.668730 0.918730 Co\n0.250000 0.831270 0.581270 Co\n0.123259 0.262258 0.930130 Co\n0.376741 0.306871 0.139000 Co\n0.667872 0.237742 0.361000 Co\n0.262258 0.930130 0.123259 Co\n0.623259 0.430130 0.762258 Co\n0.832128 0.193129 0.569870 Co\n0.306871 0.139000 0.376741 Co\n0.876741 0.639000 0.806871 Co\n0.237742 0.361000 0.667872 Co\n0.167872 0.861000 0.737742 Co\n0.193129 0.569870 0.832128 Co\n0.332128 0.069870 0.693129 Co\n0.930130 0.123259 0.262258 Co\n0.762258 0.623259 0.430130 Co\n0.361000 0.667872 0.237742 Co\n0.737742 0.167872 0.861000 Co\n0.569870 0.832128 0.193129 Co\n0.693129 0.332128 0.069870 Co\n0.139000 0.376741 0.306871 Co\n0.806871 0.876741 0.639000 Co\n0.430130 0.762258 0.623259 Co\n0.639000 0.806871 0.876741 Co\n0.069870 0.693129 0.332128 Co\n0.861000 0.737742 0.167872 Co\n0.903560 0.079702 0.854382 Co\n0.596440 0.450822 0.176141 Co\n0.774681 0.420298 0.323859 Co\n0.079702 0.854382 0.903560 Co\n0.403560 0.354382 0.579702 Co\n0.725319 0.049178 0.645618 Co\n0.450822 0.176141 0.596440 Co\n0.096440 0.676141 0.950822 Co\n0.420298 0.323859 0.774681 Co\n0.274681 0.823859 0.920298 Co\n0.049178 0.645618 0.725319 Co\n0.225319 0.145618 0.549178 Co\n0.854382 0.903560 0.079702 Co\n0.579702 0.403560 0.354382 Co\n0.323859 0.774681 0.420298 Co\n0.920298 0.274681 0.823859 Co\n0.645618 0.725319 0.049178 Co\n0.549178 0.225319 0.145618 Co\n0.176141 0.596440 0.450822 Co\n0.950822 0.096440 0.676141 Co\n0.354382 0.579702 0.403560 Co\n0.676141 0.950822 0.096440 Co\n0.145618 0.549178 0.225319 Co\n0.823859 0.920298 0.274681 Co\n0.365398 0.365398 0.365398 Co\n0.134602 0.500000 0.000000 Co\n0.000000 0.134602 0.500000 Co\n0.865398 0.865398 0.865398 Co\n0.500000 0.000000 0.134602 Co\n0.634602 0.500000 0.000000 Co\n0.500000 0.000000 0.634602 Co\n0.000000 0.634602 0.500000 Co\n0.188667 0.938667 0.250000 B\n0.311333 0.561333 0.750000 B\n0.938667 0.250000 0.188667 B\n0.688667 0.750000 0.438667 B\n0.561333 0.750000 0.311333 B\n0.811333 0.250000 0.061333 B\n0.250000 0.188667 0.938667 B\n0.438667 0.688667 0.750000 B\n0.750000 0.311333 0.561333 B\n0.061333 0.811333 0.250000 B\n0.750000 0.438667 0.688667 B\n0.250000 0.061333 0.811333 B\n",
"nsites": 112,
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"elements": [
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"Co",
"B"
],
"chemical_system": "B-Co-Nd",
"density": 8.544299984183194,
"density_atomic": 0.08594345824239083,
"volume": 1303.1823746738296,
"volume_molar": 7.007096157354341,
"formula_full": "Nd8 Co92 B12",
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