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{
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"results": [
{
"id": "mp-24215",
"created_at": "2022-09-04T14:48:24.741739Z",
"structure_string": "Sc4 H12 Br12 N4\n1.0\n7.666192 0.000000 0.000000\n1.563307 9.659096 0.000000\n2.272670 2.599537 9.281634\nSc H Br N\n4 12 12 4\ndirect\n0.397665 0.807886 0.552391 Sc\n0.078617 0.695220 0.940353 Sc\n0.602335 0.192114 0.447609 Sc\n0.921383 0.304780 0.059647 Sc\n0.701777 0.739111 0.349609 H\n0.298223 0.260889 0.650391 H\n0.687966 0.598089 0.491011 H\n0.312034 0.401911 0.508989 H\n0.777782 0.739476 0.491785 H\n0.222218 0.260524 0.508215 H\n0.604324 0.240524 0.998897 H\n0.395676 0.759476 0.001103 H\n0.239878 0.760232 0.145803 H\n0.753779 0.099682 0.996445 H\n0.246221 0.900318 0.003555 H\n0.760122 0.239768 0.854197 H\n0.092212 0.914405 0.702294 Br\n0.415507 0.047292 0.335652 Br\n0.395367 0.590902 0.790985 Br\n0.604633 0.409098 0.209015 Br\n0.584493 0.952708 0.664348 Br\n0.907788 0.085595 0.297706 Br\n0.098188 0.460208 0.160576 Br\n0.901812 0.539792 0.839424 Br\n0.794555 0.818715 0.063919 Br\n0.205445 0.181285 0.936081 Br\n0.762091 0.314397 0.573071 Br\n0.237909 0.685603 0.426929 Br\n0.325181 0.291188 0.539393 N\n0.674819 0.708812 0.460607 N\n0.262123 0.789525 0.034909 N\n0.737877 0.210475 0.965091 N\n",
"nsites": 32,
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"elements": [
"Sc",
"H",
"Br",
"N"
],
"chemical_system": "Br-H-N-Sc",
"density": 2.915691215527786,
"density_atomic": 0.0465596133258571,
"volume": 687.2909312206133,
"volume_molar": 12.934258534006288,
"formula_full": "Sc4 H12 Br12 N4",
"formula_reduced": "ScH3Br3N",
"formula_anonymous": "ABC3D3",
"energy": -162.42400815,
"energy_per_atom": -5.0757502546875,
"energy_above_hull": null,
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"energy_uncorrected": -154.57200815,
"band_gap": 3.1435000000000004,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:39:33.021000Z",
"spacegroup": 2
},
{
"id": "mp-774662",
"created_at": "2022-09-04T14:48:26.258982Z",
"structure_string": "Li3 Mn5 Cr3 O16\n1.0\n2.920326 5.139518 0.000000\n-2.920326 5.139518 0.000000\n0.000000 3.337368 9.634035\nLi Mn Cr O\n3 5 3 16\ndirect\n0.686742 0.686742 0.432032 Li\n0.184697 0.184697 0.939053 Li\n0.317695 0.317695 0.562977 Li\n0.499883 0.499883 0.001614 Mn\n0.750921 0.250506 0.247179 Mn\n0.249852 0.750268 0.750292 Mn\n0.250506 0.750921 0.247179 Mn\n0.750268 0.249852 0.750292 Mn\n0.251581 0.251581 0.246859 Cr\n0.000542 0.000542 0.498707 Cr\n0.750431 0.750431 0.751568 Cr\n0.609776 0.168144 0.128503 O\n0.168144 0.609776 0.128503 O\n0.614177 0.614177 0.645640 O\n0.114190 0.114190 0.143754 O\n0.344824 0.888835 0.364155 O\n0.395967 0.395967 0.868212 O\n0.888835 0.344824 0.364155 O\n0.895727 0.895727 0.361732 O\n0.105796 0.105796 0.636723 O\n0.602128 0.602128 0.131040 O\n0.116764 0.653601 0.634497 O\n0.888872 0.888872 0.851698 O\n0.653601 0.116764 0.634497 O\n0.387266 0.387266 0.353504 O\n0.840185 0.385286 0.870815 O\n0.385286 0.840185 0.870815 O\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Cr",
"O"
],
"chemical_system": "Cr-Li-Mn-O",
"density": 4.062362204667703,
"density_atomic": 0.09336236023086934,
"volume": 289.19577368474364,
"volume_molar": 6.450287616024556,
"formula_full": "Li3 Mn5 Cr3 O16",
"formula_reduced": "Li3Mn5Cr3O16",
"formula_anonymous": "A3B3C5D16",
"energy": -217.11996563,
"energy_per_atom": -8.041480208518518,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -191.79096563,
"band_gap": 1.3378,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0013347,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.992000Z",
"spacegroup": 8
},
{
"id": "mp-773018",
"created_at": "2022-09-04T14:48:21.171644Z",
"structure_string": "Li2 Mg1 Cr3 Se3 S3 O24\n1.0\n8.540899 0.000000 0.000000\n4.174282 7.477161 0.000000\n4.172982 2.292878 7.733092\nLi Mg Cr Se S O\n2 1 3 3 3 24\ndirect\n0.769218 0.169637 0.634056 Li\n0.422054 0.760730 0.624058 Li\n0.167320 0.152510 0.541110 Mg\n0.845255 0.849344 0.452319 Cr\n0.644692 0.654137 0.068680 Cr\n0.351855 0.351813 0.931863 Cr\n0.945681 0.254893 0.252338 Se\n0.757768 0.458539 0.751653 Se\n0.256354 0.544644 0.246279 Se\n0.470235 0.030964 0.750320 S\n0.546641 0.954034 0.253968 S\n0.030172 0.756674 0.743464 S\n0.977199 0.032049 0.293533 O\n0.960098 0.275140 0.421452 O\n0.980033 0.321410 0.704811 O\n0.659274 0.024466 0.608004 O\n0.508054 0.101779 0.099722 O\n0.728642 0.402210 0.242223 O\n0.352195 0.996713 0.697246 O\n0.620109 0.365086 0.758182 O\n0.688680 0.484663 0.944568 O\n0.894802 0.701726 0.914261 O\n0.383168 0.219792 0.769708 O\n0.700110 0.670193 0.602378 O\n0.302315 0.338303 0.391432 O\n0.636085 0.765364 0.226392 O\n0.105720 0.302738 0.066755 O\n0.301243 0.531155 0.052631 O\n0.385234 0.655244 0.226941 O\n0.679604 0.977907 0.299174 O\n0.226361 0.643814 0.747991 O\n0.503467 0.888738 0.911652 O\n0.368988 0.955949 0.405373 O\n0.026924 0.680183 0.300350 O\n0.007499 0.719946 0.608420 O\n0.999251 0.958213 0.697493 O\n",
"nsites": 36,
"nelements": 6,
"elements": [
"Li",
"Mg",
"Cr",
"Se",
"S",
"O"
],
"chemical_system": "Cr-Li-Mg-O-S-Se",
"density": 3.063983509454943,
"density_atomic": 0.07289689086204654,
"volume": 493.8482228018212,
"volume_molar": 8.261176421634469,
"formula_full": "Li2 Mg1 Cr3 Se3 S3 O24",
"formula_reduced": "Li2MgCr3Se3(SO8)3",
"formula_anonymous": "AB2C3D3E3F24",
"energy": -242.63020415,
"energy_per_atom": -6.739727893055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -220.14520415,
"band_gap": 0.6478000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9988608,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.977000Z",
"spacegroup": 1
},
{
"id": "mp-1029711",
"created_at": "2022-09-04T14:48:25.017954Z",
"structure_string": "Na4 V4 N8\n1.0\n2.934573 -5.961435 0.000000\n2.934573 5.961435 0.000000\n0.000000 0.000000 6.883845\nNa V N\n4 4 8\ndirect\n0.174878 0.825122 0.428562 Na\n0.825122 0.174878 0.571438 Na\n0.325122 0.674878 0.928562 Na\n0.674878 0.325122 0.071438 Na\n0.430081 0.569919 0.356249 V\n0.569919 0.430081 0.643751 V\n0.069919 0.930081 0.856249 V\n0.930081 0.069919 0.143751 V\n0.081796 0.918204 0.116973 N\n0.918204 0.081796 0.883027 N\n0.418204 0.581796 0.616973 N\n0.581796 0.418204 0.383027 N\n0.114473 0.385527 0.250000 N\n0.385527 0.114473 0.750000 N\n0.885527 0.614473 0.750000 N\n0.614473 0.885527 0.250000 N\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"V",
"N"
],
"chemical_system": "N-Na-V",
"density": 2.811362198372501,
"density_atomic": 0.06642983497368421,
"volume": 240.8556337124472,
"volume_molar": 9.06541580659599,
"formula_full": "Na4 V4 N8",
"formula_reduced": "NaVN2",
"formula_anonymous": "ABC2",
"energy": -121.48818055,
"energy_per_atom": -7.593011284375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -118.60018055,
"band_gap": 2.3818,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.969000Z",
"spacegroup": 64
},
{
"id": "mp-190",
"created_at": "2022-09-04T14:48:25.166505Z",
"structure_string": "Re1 O3\n1.0\n3.796324 0.000000 0.000000\n0.000000 3.796324 0.000000\n0.000000 0.000000 3.796324\nRe O\n1 3\ndirect\n0.000000 0.000000 0.000000 Re\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Re",
"O"
],
"chemical_system": "O-Re",
"density": 7.10813748506322,
"density_atomic": 0.07310888825914373,
"volume": 54.71290967825269,
"volume_molar": 8.2372210867901,
"formula_full": "Re1 O3",
"formula_reduced": "ReO3",
"formula_anonymous": "AB3",
"energy": -35.82995324,
"energy_per_atom": -8.95748831,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.76895324,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008324,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:32.964000Z",
"spacegroup": 221
},
{
"id": "mp-769583",
"created_at": "2022-09-04T14:48:24.766576Z",
"structure_string": "Li6 V2 Cr6 O16\n1.0\n5.193039 0.000000 0.000000\n-0.829325 7.797705 0.000000\n-2.580334 -0.878636 7.380472\nLi V Cr O\n6 2 6 16\ndirect\n0.003289 0.998944 0.002188 Li\n0.745788 0.256148 0.752103 Li\n0.493338 0.487865 0.497555 Li\n0.625041 0.873633 0.629898 Li\n0.126934 0.377442 0.122412 Li\n0.246825 0.750916 0.243062 Li\n0.056358 0.683672 0.570731 V\n0.805327 0.940402 0.312768 V\n0.197524 0.063387 0.684760 Cr\n0.313687 0.439789 0.815393 Cr\n0.441525 0.811962 0.938349 Cr\n0.940072 0.310591 0.432302 Cr\n0.554102 0.188207 0.062926 Cr\n0.694755 0.563100 0.185830 Cr\n0.574140 0.029777 0.847694 O\n0.689393 0.399581 0.974083 O\n0.320670 0.285074 0.603577 O\n0.430668 0.658271 0.717815 O\n0.930285 0.150184 0.218230 O\n0.078136 0.531492 0.351699 O\n0.184596 0.886258 0.474789 O\n0.171401 0.220011 0.896878 O\n0.832727 0.794883 0.115151 O\n0.813544 0.087195 0.521172 O\n0.924227 0.473726 0.640510 O\n0.060357 0.847251 0.774189 O\n0.561566 0.353149 0.273921 O\n0.679902 0.723426 0.405636 O\n0.320969 0.597801 0.032430 O\n0.432851 0.965860 0.151947 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.953202288326472,
"density_atomic": 0.10038035621261351,
"volume": 298.86325504222793,
"volume_molar": 5.999321966186922,
"formula_full": "Li6 V2 Cr6 O16",
"formula_reduced": "Li3VCr3O8",
"formula_anonymous": "AB3C3D8",
"energy": -238.53934682,
"energy_per_atom": -7.9513115606666664,
"energy_above_hull": null,
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"energy_uncorrected": -212.15334682,
"band_gap": 1.5089000000000006,
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"is_magnetic": true,
"total_magnetization": 19.9999928,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:32.955000Z",
"spacegroup": 1
},
{
"id": "mp-1097058",
"created_at": "2022-09-04T14:48:22.451515Z",
"structure_string": "Li18 Mn36 O72\n1.0\n8.268102 -0.000429 2.727338\n4.135481 12.360145 1.358037\n0.233496 -0.005726 13.201542\nLi Mn O\n18 36 72\ndirect\n0.788621 0.750195 0.419766 Li\n0.462856 0.749526 0.079537 Li\n0.205070 0.915644 0.913074 Li\n0.795119 0.082372 0.085232 Li\n0.882562 0.916286 0.586403 Li\n0.206892 0.585930 0.249803 Li\n0.457882 0.085655 0.749638 Li\n0.876554 0.250962 0.251240 Li\n0.542084 0.250556 0.918831 Li\n0.792841 0.413237 0.750719 Li\n0.544422 0.913183 0.250847 Li\n0.116319 0.416402 0.085879 Li\n0.467004 0.415820 0.413942 Li\n0.209526 0.249622 0.580866 Li\n0.884601 0.582942 0.913919 Li\n0.536690 0.583448 0.586381 Li\n0.122992 0.750278 0.750503 Li\n0.117952 0.082736 0.414706 Li\n0.828712 0.334377 0.497190 Mn\n0.995466 0.168675 0.834868 Mn\n0.168234 0.830705 0.333525 Mn\n0.672194 0.502197 0.164537 Mn\n0.162861 0.166261 0.003186 Mn\n0.167412 0.997307 0.166253 Mn\n0.503099 0.668828 0.335963 Mn\n0.168188 0.666682 0.504681 Mn\n0.505256 0.165735 0.330874 Mn\n0.169252 0.330886 0.834032 Mn\n0.001763 0.831209 0.165718 Mn\n0.841686 0.834054 0.995545 Mn\n0.675376 0.164855 0.496825 Mn\n0.330767 0.498023 0.833955 Mn\n0.504811 0.332129 0.168306 Mn\n0.837137 0.334037 0.004065 Mn\n0.324520 0.834306 0.505223 Mn\n0.998272 0.499827 0.499608 Mn\n0.825212 0.502233 0.335784 Mn\n0.838569 0.666236 0.669456 Mn\n0.325393 0.166612 0.169124 Mn\n0.160803 0.331897 0.330705 Mn\n0.496213 0.832137 0.668383 Mn\n0.500265 0.500578 0.000568 Mn\n0.677962 0.831093 0.830594 Mn\n0.503329 0.999521 0.998797 Mn\n0.499700 0.000279 0.500734 Mn\n0.499960 0.665745 0.831153 Mn\n0.168729 0.497491 0.667157 Mn\n0.162808 0.002311 0.665575 Mn\n0.829110 0.668859 0.164714 Mn\n0.163893 0.665489 0.994780 Mn\n0.838928 0.997820 0.334383 Mn\n0.835567 0.169276 0.666348 Mn\n0.500734 0.331140 0.666031 Mn\n0.836767 0.002259 0.834663 Mn\n0.548895 0.168838 0.171978 O\n0.392537 0.006831 0.159108 O\n0.762866 0.823634 0.150165 O\n0.241721 0.843894 0.172942 O\n0.247102 0.509209 0.988225 O\n0.066846 0.824300 0.005346 O\n0.762695 0.157279 0.827870 O\n0.756543 0.008306 0.488822 O\n0.761170 0.324787 0.651721 O\n0.614218 0.840637 0.988120 O\n0.424556 0.322756 0.322225 O\n0.888070 0.510714 0.177658 O\n0.605102 0.006092 0.340963 O\n0.926043 0.010687 0.676960 O\n0.764725 0.990728 0.989101 O\n0.935007 0.176195 0.000962 O\n0.609985 0.669390 0.672139 O\n0.053281 0.494437 0.340969 O\n0.940950 0.506571 0.659708 O\n0.236306 0.010165 0.012251 O\n0.071591 0.323870 0.995970 O\n0.898007 0.346813 0.343364 O\n0.758414 0.153087 0.341646 O\n0.452566 0.496119 0.158808 O\n0.754779 0.490482 0.489906 O\n0.390425 0.159096 0.010844 O\n0.591538 0.174141 0.651605 O\n0.753285 0.821154 0.675167 O\n0.938221 0.992051 0.176633 O\n0.549846 0.505691 0.841178 O\n0.250314 0.673783 0.349283 O\n0.546389 0.840753 0.511506 O\n0.414716 0.342668 0.824406 O\n0.599679 0.656525 0.167114 O\n0.383702 0.677339 0.506273 O\n0.602183 0.340589 0.011607 O\n0.397667 0.659163 0.990175 O\n0.074518 0.657295 0.661505 O\n0.755676 0.489893 0.010489 O\n0.244161 0.845519 0.658652 O\n0.064605 0.010876 0.823692 O\n0.234034 0.174294 0.849494 O\n0.106324 0.157040 0.160641 O\n0.454746 0.159047 0.490048 O\n0.935798 0.677626 0.996167 O\n0.251669 0.653766 0.840096 O\n0.939745 0.659195 0.510798 O\n0.920084 0.841781 0.323648 O\n0.108814 0.824244 0.496027 O\n0.601045 0.511055 0.322870 O\n0.412633 0.823568 0.350378 O\n0.075780 0.673237 0.151414 O\n0.112742 0.489372 0.824017 O\n0.743952 0.656824 0.333462 O\n0.240561 0.510643 0.513064 O\n0.915622 0.323692 0.849338 O\n0.057026 0.341121 0.489089 O\n0.752917 0.671412 0.822486 O\n0.605119 0.323608 0.505439 O\n0.245106 0.990688 0.511130 O\n0.075928 0.988733 0.323566 O\n0.912830 0.847032 0.842160 O\n0.890377 0.176416 0.503146 O\n0.251704 0.172735 0.322009 O\n0.433123 0.823019 0.822454 O\n0.752744 0.345209 0.158050 O\n0.393857 0.491886 0.676498 O\n0.252343 0.321717 0.174744 O\n0.395151 0.994749 0.659310 O\n0.083167 0.156475 0.672149 O\n0.240885 0.344548 0.673868 O\n0.612084 0.994032 0.840400 O\n",
"nsites": 126,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.029350384488502,
"density_atomic": 0.09393993727276705,
"volume": 1341.2825647747914,
"volume_molar": 6.410628892069532,
"formula_full": "Li18 Mn36 O72",
"formula_reduced": "LiMn2O4",
"formula_anonymous": "AB2C4",
"energy": -978.51959272,
"energy_per_atom": -7.766028513650793,
"energy_above_hull": null,
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"energy_uncorrected": -869.00759272,
"band_gap": 0.3487999999999998,
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"updated_at": "2021-11-28T01:39:32.934000Z",
"spacegroup": 1
},
{
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"created_at": "2022-09-04T14:48:19.928361Z",
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{
"id": "mp-1077147",
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{
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"structure_string": "Na2 Mn4 O8\n1.0\n1.508597 -4.954123 0.000000\n1.508597 4.954123 0.000000\n0.000000 0.000000 9.822112\nNa Mn O\n2 4 8\ndirect\n0.394870 0.605130 0.250000 Na\n0.605130 0.394870 0.750000 Na\n0.862671 0.137329 0.927980 Mn\n0.137329 0.862671 0.427980 Mn\n0.862671 0.137329 0.572020 Mn\n0.137329 0.862671 0.072020 Mn\n0.234183 0.765817 0.604043 O\n0.234183 0.765817 0.895957 O\n0.765817 0.234183 0.395957 O\n0.765817 0.234183 0.104043 O\n0.066471 0.933529 0.250000 O\n0.933529 0.066471 0.750000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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"structure_string": "Ba4 Cu2 H12\n1.0\n2.929142 -7.325336 0.000000\n2.929142 7.325336 0.000000\n0.000000 0.000000 5.855758\nBa Cu H\n4 2 12\ndirect\n0.358169 0.641831 0.000000 Ba\n0.858169 0.141831 0.500000 Ba\n0.641831 0.358169 0.000000 Ba\n0.141831 0.858169 0.500000 Ba\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000270 0.500270 0.250000 H\n0.499730 0.999730 0.750000 H\n0.999730 0.499730 0.750000 H\n0.500270 0.000270 0.250000 H\n0.108980 0.891020 0.000000 H\n0.608980 0.391020 0.500000 H\n0.891020 0.108980 0.000000 H\n0.391020 0.608980 0.500000 H\n0.791850 0.791850 0.207056 H\n0.208150 0.208150 0.792944 H\n0.708150 0.708150 0.707056 H\n0.291850 0.291850 0.292944 H\n",
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}