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{
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"results": [
{
"id": "mp-1233829",
"created_at": "2022-09-04T14:45:55.987376Z",
"structure_string": "Mg1 V1 Fe1 P4 O14\n1.0\n5.016742 -0.009695 0.028855\n-0.027856 8.353117 -0.050243\n-2.294922 -0.016204 6.454628\nMg V Fe P O\n1 1 1 4 14\ndirect\n0.383042 0.389492 0.183011 Mg\n0.202018 0.512538 0.712147 V\n0.787645 0.990650 0.276783 Fe\n0.372341 0.189147 0.501495 P\n0.216321 0.779635 0.082955 P\n0.767458 0.278824 0.921022 P\n0.610782 0.681162 0.489304 P\n0.036558 0.360127 0.907097 O\n0.105579 0.679485 0.888603 O\n0.152671 0.064692 0.497949 O\n0.266917 0.364073 0.480830 O\n0.434058 0.668677 0.632148 O\n0.547743 0.404193 0.940281 O\n0.624471 0.173059 0.719391 O\n0.398726 0.638303 0.251529 O\n0.425691 0.909575 0.077716 O\n0.519559 0.176784 0.335342 O\n0.724878 0.848671 0.489172 O\n0.821282 0.542889 0.508825 O\n0.851430 0.167694 0.102611 O\n0.986992 0.830234 0.168307 O\n",
"nsites": 21,
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"elements": [
"Mg",
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mg-O-P-V",
"density": 2.934587925184523,
"density_atomic": 0.07748214284870893,
"volume": 271.0301913178169,
"volume_molar": 7.7722950586934445,
"formula_full": "Mg1 V1 Fe1 P4 O14",
"formula_reduced": "MgVFe(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -165.13053928000002,
"energy_per_atom": -7.863359013333334,
"energy_above_hull": null,
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"energy_uncorrected": -151.55653928,
"band_gap": 2.1125,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0013531,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.803000Z",
"spacegroup": 1
},
{
"id": "mp-1233024",
"created_at": "2022-09-04T14:43:57.950911Z",
"structure_string": "Mg1 V1 Fe1 P4 O14\n1.0\n4.919043 0.040933 0.017289\n0.049144 8.366882 0.024148\n-2.272823 0.031388 6.561159\nMg V Fe P O\n1 1 1 4 14\ndirect\n0.186055 0.877763 0.707216 Mg\n0.204410 0.495931 0.731861 V\n0.766322 0.018584 0.265486 Fe\n0.378226 0.189798 0.519793 P\n0.213874 0.788985 0.095270 P\n0.784612 0.284879 0.914868 P\n0.605977 0.690252 0.494516 P\n0.054692 0.322782 0.862675 O\n0.111021 0.696165 0.894741 O\n0.153945 0.056953 0.510636 O\n0.255301 0.357003 0.509585 O\n0.391638 0.696040 0.616551 O\n0.595861 0.432291 0.910137 O\n0.603973 0.156232 0.745679 O\n0.421399 0.667872 0.258271 O\n0.392839 0.927043 0.047559 O\n0.533049 0.161357 0.366516 O\n0.759074 0.852694 0.509860 O\n0.808872 0.548262 0.543408 O\n0.859730 0.185381 0.109631 O\n0.974739 0.843636 0.172629 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Mg",
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mg-O-P-V",
"density": 2.941997443592055,
"density_atomic": 0.07767777691329618,
"volume": 270.3475927669785,
"volume_molar": 7.752720275094774,
"formula_full": "Mg1 V1 Fe1 P4 O14",
"formula_reduced": "MgVFe(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -165.49219789,
"energy_per_atom": -7.880580851904762,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -151.91819789,
"band_gap": 1.6052000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0013064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.482000Z",
"spacegroup": 1
},
{
"id": "mp-1233750",
"created_at": "2022-09-04T14:44:20.790671Z",
"structure_string": "Mg1 V1 Fe1 P4 O14\n1.0\n5.006544 -0.094286 0.038870\n-0.171089 8.429515 0.017053\n-2.272181 0.088409 6.526439\nMg V Fe P O\n1 1 1 4 14\ndirect\n0.803774 0.362895 0.317418 Mg\n0.223120 0.504366 0.744320 V\n0.818156 0.975057 0.276671 Fe\n0.380982 0.180876 0.530662 P\n0.237995 0.776639 0.091322 P\n0.762944 0.279855 0.928107 P\n0.626379 0.677498 0.488636 P\n0.989369 0.342798 0.843572 O\n0.149015 0.679608 0.896216 O\n0.179069 0.038982 0.482112 O\n0.222836 0.338914 0.518433 O\n0.483620 0.640291 0.647107 O\n0.588505 0.410414 0.981838 O\n0.558947 0.157578 0.769731 O\n0.400241 0.646149 0.263837 O\n0.439659 0.917188 0.092478 O\n0.587704 0.193425 0.409055 O\n0.741439 0.847071 0.496093 O\n0.850911 0.553137 0.493818 O\n0.879029 0.185216 0.130266 O\n0.979137 0.823194 0.144457 O\n",
"nsites": 21,
"nelements": 5,
"elements": [
"Mg",
"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Mg-O-P-V",
"density": 2.8810329204482477,
"density_atomic": 0.07606812608280185,
"volume": 276.06832298117916,
"volume_molar": 7.916772858903827,
"formula_full": "Mg1 V1 Fe1 P4 O14",
"formula_reduced": "MgVFe(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -165.52554095000002,
"energy_per_atom": -7.882168616666668,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -151.95154095,
"band_gap": 2.0162,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.001248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.066000Z",
"spacegroup": 1
},
{
"id": "mp-1233657",
"created_at": "2022-09-04T14:44:26.975319Z",
"structure_string": "Mg1 V8 Ge4 O16 F8\n1.0\n5.105866 -0.049318 -0.002317\n-0.093300 9.200083 -0.022897\n-0.004959 -0.024493 9.654763\nMg V Ge O F\n1 8 4 16 8\ndirect\n0.887084 0.450655 0.901177 Mg\n0.404378 0.907673 0.866658 V\n0.614051 0.084591 0.133987 V\n0.900004 0.412135 0.608719 V\n0.096135 0.587458 0.364872 V\n0.397030 0.595645 0.866526 V\n0.901912 0.082593 0.632221 V\n0.100878 0.918393 0.371038 V\n0.579942 0.414024 0.140215 V\n0.605926 0.750721 0.552681 Ge\n0.896906 0.759674 0.065940 Ge\n0.125284 0.223713 0.939890 Ge\n0.389638 0.247476 0.440606 Ge\n0.710562 0.912274 0.016354 O\n0.799562 0.906641 0.505185 O\n0.792814 0.593447 0.502970 O\n0.196519 0.756657 0.973013 O\n0.303222 0.076199 0.991430 O\n0.257281 0.402596 0.981510 O\n0.954264 0.754277 0.246606 O\n0.295540 0.752145 0.464962 O\n0.202007 0.094539 0.498732 O\n0.547193 0.755061 0.734298 O\n0.802675 0.247552 0.018363 O\n0.213654 0.407765 0.488580 O\n0.718014 0.597459 0.010983 O\n0.700367 0.247219 0.532380 O\n0.033941 0.252939 0.760548 O\n0.451791 0.238634 0.260864 O\n0.081724 0.943799 0.749155 F\n0.064264 0.554745 0.746612 F\n0.911996 0.438323 0.257605 F\n0.417511 0.944333 0.254522 F\n0.592214 0.058082 0.751292 F\n0.611659 0.439526 0.756474 F\n0.398464 0.569993 0.247730 F\n0.931093 0.063901 0.254191 F\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Mg",
"V",
"Ge",
"O",
"F"
],
"chemical_system": "F-Ge-Mg-O-V",
"density": 4.139178152615153,
"density_atomic": 0.08159139259362687,
"volume": 453.47920686048053,
"volume_molar": 7.380853014721543,
"formula_full": "Mg1 V8 Ge4 O16 F8",
"formula_reduced": "MgV8Ge4(O2F)8",
"formula_anonymous": "AB4C8D8E16",
"energy": -282.11014446,
"energy_per_atom": -7.624598498918919,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -253.82214446,
"band_gap": 0.7397,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9999991,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.288000Z",
"spacegroup": 1
},
{
"id": "mp-1182633",
"created_at": "2022-09-04T14:44:25.669903Z",
"structure_string": "Mg2 V10 H40 N2 O44\n1.0\n8.853666 0.010289 1.825255\n-1.914607 10.872246 -4.251464\n-0.775929 0.014565 10.911051\nMg V H N O\n2 10 40 2 44\ndirect\n0.679675 0.217204 0.749849 Mg\n0.320325 0.782796 0.250151 Mg\n0.209339 0.949208 0.959429 V\n0.790661 0.050792 0.040571 V\n0.970545 0.696325 0.920756 V\n0.029455 0.303675 0.079244 V\n0.815578 0.986825 0.341841 V\n0.184422 0.013175 0.658159 V\n0.852181 0.819266 0.743871 V\n0.147819 0.180734 0.256129 V\n0.205724 0.756567 0.707917 V\n0.794276 0.243433 0.292083 V\n0.620316 0.373160 0.973901 H\n0.379684 0.626840 0.026099 H\n0.393414 0.362781 0.831589 H\n0.606586 0.637219 0.168411 H\n0.736736 0.850231 0.080736 H\n0.263264 0.149769 0.919264 H\n0.984250 0.302163 0.474356 H\n0.015750 0.697837 0.525644 H\n0.459990 0.183135 0.600100 H\n0.540010 0.816865 0.399900 H\n0.607207 0.155240 0.499906 H\n0.392793 0.844760 0.500094 H\n0.489950 0.995081 0.723400 H\n0.510050 0.004919 0.276600 H\n0.624204 0.000481 0.806740 H\n0.375796 0.999519 0.193260 H\n0.918741 0.157751 0.859618 H\n0.081259 0.842249 0.140382 H\n0.612041 0.572419 0.127738 H\n0.387959 0.427581 0.872262 H\n0.887599 0.119114 0.568230 H\n0.112401 0.880886 0.431770 H\n0.913359 0.981270 0.623997 H\n0.086641 0.018730 0.376003 H\n0.460607 0.700433 0.864597 H\n0.539393 0.299567 0.135403 H\n0.611433 0.659853 0.871203 H\n0.388567 0.340147 0.128797 H\n0.583224 0.559241 0.591731 H\n0.416776 0.440759 0.408269 H\n0.363780 0.608016 0.507461 H\n0.636220 0.391984 0.492539 H\n0.812395 0.640638 0.311504 H\n0.187604 0.359362 0.688496 H\n0.886682 0.502612 0.244507 H\n0.113318 0.497388 0.755493 H\n0.541580 0.490031 0.691918 H\n0.458420 0.509969 0.308082 H\n0.081574 0.388698 0.834498 H\n0.918426 0.611302 0.165502 H\n0.098128 0.398907 0.740428 N\n0.901872 0.601093 0.259572 N\n0.079095 0.837071 0.049321 O\n0.920905 0.162929 0.950679 O\n0.339830 0.863164 0.871939 O\n0.660170 0.136836 0.128061 O\n0.788585 0.934105 0.125519 O\n0.211415 0.065895 0.874481 O\n0.257424 0.058525 0.109745 O\n0.742576 0.941475 0.890255 O\n0.063692 0.857996 0.840033 O\n0.936308 0.142004 0.159967 O\n0.912663 0.609347 0.012762 O\n0.087337 0.390653 0.987238 O\n0.808847 0.714028 0.860565 O\n0.191153 0.285972 0.139435 O\n0.106067 0.633323 0.797217 O\n0.893932 0.366677 0.202783 O\n0.033991 0.023549 0.303068 O\n0.966009 0.976451 0.696932 O\n0.723850 0.844031 0.320011 O\n0.276150 0.155969 0.679989 O\n0.299518 0.906502 0.648479 O\n0.700482 0.093497 0.351521 O\n0.013790 0.721987 0.620802 O\n0.986210 0.278013 0.379198 O\n0.720810 0.755051 0.637369 O\n0.279190 0.244949 0.362631 O\n0.311579 0.661301 0.592577 O\n0.688421 0.338699 0.407423 O\n0.690067 0.350789 0.898364 O\n0.309933 0.649211 0.101636 O\n0.846888 0.027371 0.512356 O\n0.153113 0.972629 0.487644 O\n0.572368 0.195489 0.591836 O\n0.427632 0.804511 0.408164 O\n0.587160 0.045630 0.760095 O\n0.412840 0.954370 0.239905 O\n0.906451 0.223977 0.687891 O\n0.093549 0.776023 0.312109 O\n0.963057 0.343229 0.670234 O\n0.036943 0.656771 0.329766 O\n0.499085 0.371012 0.140782 O\n0.500915 0.628988 0.859218 O\n0.554628 0.476060 0.597495 O\n0.445372 0.523940 0.402505 O\n",
"nsites": 98,
"nelements": 5,
"elements": [
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"V",
"H",
"N",
"O"
],
"chemical_system": "H-Mg-N-O-V",
"density": 2.0714502469697367,
"density_atomic": 0.09189507374354047,
"volume": 1066.4336618685031,
"volume_molar": 6.553279207116705,
"formula_full": "Mg2 V10 H40 N2 O44",
"formula_reduced": "MgV5H20NO22",
"formula_anonymous": "ABC5D20E22",
"energy": -608.41912455,
"energy_per_atom": -6.20835841377551,
"energy_above_hull": null,
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"energy_uncorrected": -561.19112455,
"band_gap": 0.5565,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.003037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.343000Z",
"spacegroup": 2
},
{
"id": "mp-1238596",
"created_at": "2022-09-04T14:40:39.756793Z",
"structure_string": "Mg2 V10 H40 N2 O44\n1.0\n8.959842 0.000000 0.000000\n1.966226 11.008636 0.000000\n3.279507 4.236018 10.659937\nMg V H N O\n2 10 40 2 44\ndirect\n0.617889 0.733388 0.804302 Mg\n0.382111 0.266612 0.195698 Mg\n0.193538 0.985842 0.054208 V\n0.806462 0.014158 0.945792 V\n0.945840 0.924720 0.315360 V\n0.054160 0.075280 0.684640 V\n0.794783 0.294911 0.024236 V\n0.205217 0.705089 0.975764 V\n0.854749 0.735170 0.205781 V\n0.145251 0.264830 0.794219 V\n0.210955 0.728400 0.249085 V\n0.789045 0.271600 0.750915 V\n0.667709 0.952327 0.629328 H\n0.332291 0.047673 0.370672 H\n0.353124 0.805958 0.619824 H\n0.646876 0.194042 0.380176 H\n0.764113 0.024078 0.154133 H\n0.235887 0.975922 0.845867 H\n0.931736 0.457248 0.715348 H\n0.068264 0.542752 0.284652 H\n0.400104 0.652673 0.814448 H\n0.599896 0.347327 0.185552 H\n0.615555 0.488372 0.850547 H\n0.384445 0.511628 0.149453 H\n0.478492 0.739919 0.021857 H\n0.521508 0.260081 0.978143 H\n0.636599 0.798394 0.005550 H\n0.363401 0.201606 0.994450 H\n0.923685 0.859177 0.807045 H\n0.076315 0.140823 0.192955 H\n0.643998 0.170156 0.449518 H\n0.356002 0.829844 0.550482 H\n0.862599 0.517235 0.945529 H\n0.137401 0.482765 0.054471 H\n0.925947 0.630748 0.039888 H\n0.074053 0.369252 0.960112 H\n0.434207 0.906418 0.266269 H\n0.565793 0.093582 0.733731 H\n0.572058 0.889529 0.330539 H\n0.427942 0.110471 0.669461 H\n0.571097 0.604541 0.458099 H\n0.428903 0.395459 0.541901 H\n0.402647 0.529426 0.359890 H\n0.597353 0.470574 0.640110 H\n0.822857 0.381089 0.363749 H\n0.177143 0.618911 0.636251 H\n0.911187 0.262213 0.486474 H\n0.088813 0.737787 0.513526 H\n0.501227 0.681369 0.547808 H\n0.498773 0.318631 0.452192 H\n0.119350 0.774618 0.634329 H\n0.880650 0.225382 0.365671 H\n0.096155 0.698435 0.614618 N\n0.903845 0.301565 0.385382 N\n0.056514 0.066456 0.175366 O\n0.943486 0.933544 0.824634 O\n0.331681 0.900321 0.136126 O\n0.668319 0.099679 0.863874 O\n0.799342 0.087820 0.068411 O\n0.200658 0.912180 0.931589 O\n0.251633 0.131616 0.932764 O\n0.748367 0.868384 0.067236 O\n0.052617 0.859319 0.151139 O\n0.947383 0.140681 0.848861 O\n0.875826 0.010498 0.403580 O\n0.124174 0.989502 0.596420 O\n0.786772 0.860296 0.299511 O\n0.213228 0.139704 0.700489 O\n0.089806 0.802875 0.379940 O\n0.910194 0.197125 0.620060 O\n0.021180 0.308008 0.947069 O\n0.978820 0.691992 0.052931 O\n0.642935 0.261146 0.176153 O\n0.357065 0.738854 0.823847 O\n0.296444 0.681857 0.095224 O\n0.703556 0.318143 0.904776 O\n0.032528 0.623822 0.300268 O\n0.967472 0.376178 0.699732 O\n0.735513 0.617999 0.284639 O\n0.264487 0.382001 0.715361 O\n0.343613 0.620282 0.328737 O\n0.656387 0.379718 0.671263 O\n0.723172 0.864690 0.654182 O\n0.276828 0.135310 0.345818 O\n0.799334 0.461826 0.024869 O\n0.200666 0.538174 0.975131 O\n0.589620 0.574965 0.792195 O\n0.410380 0.425035 0.207805 O\n0.580060 0.767314 0.963306 O\n0.419940 0.232686 0.036694 O\n0.902403 0.693913 0.794878 O\n0.097597 0.306087 0.205122 O\n0.942668 0.654446 0.693886 O\n0.057332 0.345554 0.306114 O\n0.542457 0.098606 0.656508 O\n0.457543 0.901394 0.343492 O\n0.517035 0.593986 0.544668 O\n0.482965 0.406014 0.455332 O\n",
"nsites": 98,
"nelements": 5,
"elements": [
"Mg",
"V",
"H",
"N",
"O"
],
"chemical_system": "H-Mg-N-O-V",
"density": 2.100969996680678,
"density_atomic": 0.09320464880118243,
"volume": 1051.4496997788885,
"volume_molar": 6.461202136865517,
"formula_full": "Mg2 V10 H40 N2 O44",
"formula_reduced": "MgV5H20NO22",
"formula_anonymous": "ABC5D20E22",
"energy": -604.0991606199999,
"energy_per_atom": -6.164277149183673,
"energy_above_hull": null,
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"energy_uncorrected": -556.87116062,
"band_gap": 0.1072,
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"is_magnetic": true,
"total_magnetization": 8.0028593,
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"updated_at": "2021-11-28T01:35:03.572000Z",
"spacegroup": 2
},
{
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}