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{
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"results": [
{
"id": "mp-1199440",
"created_at": "2022-09-04T14:47:22.271807Z",
"structure_string": "U4 H24 C4 Se6 N12 O32\n1.0\n9.881218 0.000000 0.000000\n0.000000 10.305087 0.000000\n0.000000 0.053142 10.313752\nU H C Se N O\n4 24 4 6 12 32\ndirect\n0.202642 0.298043 0.195463 U\n0.202642 0.701957 0.804537 U\n0.436902 0.808557 0.298379 U\n0.436902 0.191443 0.701621 U\n0.638236 0.112590 0.985949 H\n0.638236 0.887410 0.014051 H\n0.790049 0.198157 0.989801 H\n0.790049 0.801843 0.010199 H\n0.997161 0.084537 0.996444 H\n0.997161 0.915463 0.003556 H\n0.787422 0.619724 0.342381 H\n0.787422 0.380276 0.657619 H\n0.635276 0.569423 0.410475 H\n0.635276 0.430577 0.589525 H\n0.993408 0.549735 0.431543 H\n0.993408 0.450265 0.568457 H\n0.909637 0.123795 0.653594 H\n0.909637 0.876205 0.346406 H\n0.755062 0.071925 0.588566 H\n0.755062 0.928075 0.411434 H\n0.114325 0.948456 0.434303 H\n0.114325 0.051544 0.565697 H\n0.522323 0.439548 0.058326 H\n0.522323 0.560452 0.941674 H\n0.728909 0.366754 0.146975 H\n0.728909 0.633246 0.853025 H\n0.881291 0.429928 0.089920 H\n0.881291 0.570072 0.910080 H\n0.809057 0.000000 0.000000 C\n0.805893 0.500000 0.500000 C\n0.925193 0.000000 0.500000 C\n0.711544 0.500000 0.000000 C\n0.323160 0.500000 0.500000 Se\n0.521283 0.163732 0.344817 Se\n0.521283 0.836268 0.655183 Se\n0.114782 0.343679 0.837860 Se\n0.114782 0.656321 0.162140 Se\n0.326384 0.000000 0.000000 Se\n0.740836 0.111891 0.993388 N\n0.740836 0.888109 0.006612 N\n0.944035 0.000000 0.000000 N\n0.737869 0.561786 0.406260 N\n0.737869 0.438214 0.593740 N\n0.940741 0.500000 0.500000 N\n0.857670 0.067166 0.590064 N\n0.857670 0.932834 0.409936 N\n0.059899 0.000000 0.500000 N\n0.577456 0.500000 0.000000 N\n0.780292 0.415217 0.075312 N\n0.780292 0.584783 0.924688 N\n0.051117 0.231532 0.265368 O\n0.051117 0.768468 0.734632 O\n0.587602 0.733432 0.233308 O\n0.587602 0.266568 0.766692 O\n0.349203 0.366438 0.116485 O\n0.349203 0.633562 0.883515 O\n0.427452 0.894071 0.077426 O\n0.427452 0.105929 0.922574 O\n0.282116 0.328084 0.811144 O\n0.282116 0.671916 0.188856 O\n0.288268 0.885758 0.362914 O\n0.288268 0.114242 0.637086 O\n0.079672 0.281834 0.986160 O\n0.079672 0.718166 0.013840 O\n0.077691 0.496196 0.159329 O\n0.077691 0.503804 0.840671 O\n0.426431 0.607286 0.427920 O\n0.426431 0.392714 0.572080 O\n0.220828 0.430255 0.392087 O\n0.220828 0.569745 0.607913 O\n0.552806 0.013397 0.288405 O\n0.552806 0.986603 0.711595 O\n0.352828 0.190435 0.331654 O\n0.352828 0.809565 0.668346 O\n0.227872 0.078853 0.104714 O\n0.227872 0.921147 0.895286 O\n0.612484 0.272588 0.268978 O\n0.612484 0.727412 0.731022 O\n0.557983 0.161531 0.504705 O\n0.557983 0.838469 0.495295 O\n0.019093 0.274511 0.727095 O\n0.019093 0.725489 0.272905 O\n",
"nsites": 82,
"nelements": 6,
"elements": [
"U",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-U",
"density": 3.443991585811653,
"density_atomic": 0.07807914061448562,
"volume": 1050.2164772134668,
"volume_molar": 7.712867627135158,
"formula_full": "U4 H24 C4 Se6 N12 O32",
"formula_reduced": "U2H12C2Se3(N3O8)2",
"formula_anonymous": "A2B2C3D6E12F16",
"energy": -551.30833692,
"energy_per_atom": -6.723272401463414,
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"energy_uncorrected": -524.99233692,
"band_gap": 1.8317,
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"is_magnetic": false,
"total_magnetization": 0.0001045,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.708000Z",
"spacegroup": 3
},
{
"id": "mp-773757",
"created_at": "2022-09-04T14:47:17.792018Z",
"structure_string": "Na2 Li5 Ti3 Fe1 P6 O24\n1.0\n4.304817 2.502572 7.507858\n-4.316064 2.509640 7.511477\n0.000247 -4.957315 7.491926\nNa Li Ti Fe P O\n2 5 3 1 6 24\ndirect\n0.021541 0.991510 0.973528 Na\n0.493215 0.504854 0.499276 Na\n0.343722 0.712947 0.102835 Li\n0.111720 0.343230 0.706653 Li\n0.898355 0.653196 0.283724 Li\n0.651405 0.285671 0.899403 Li\n0.711393 0.106492 0.340878 Li\n0.145991 0.145306 0.150218 Ti\n0.634562 0.661974 0.653064 Ti\n0.853349 0.855813 0.849065 Ti\n0.344804 0.344494 0.347540 Fe\n0.039493 0.754854 0.454227 P\n0.548814 0.955608 0.244313 P\n0.239109 0.548729 0.959490 P\n0.751487 0.457464 0.039741 P\n0.456374 0.040310 0.758017 P\n0.953998 0.250330 0.547186 P\n0.995347 0.823368 0.600624 O\n0.124728 0.881587 0.247068 O\n0.109291 0.746283 0.871365 O\n0.394738 0.991647 0.190262 O\n0.464228 0.843793 0.798785 O\n0.185106 0.551439 0.489279 O\n0.525842 0.806193 0.446226 O\n0.211289 0.555458 0.143986 O\n0.189009 0.388914 0.001514 O\n0.753933 0.869828 0.114677 O\n0.132745 0.237879 0.545541 O\n0.447642 0.513061 0.818964 O\n0.546791 0.489165 0.184403 O\n0.851587 0.777309 0.458841 O\n0.249146 0.131339 0.879029 O\n0.814801 0.606492 0.998257 O\n0.771715 0.462181 0.852039 O\n0.493280 0.175718 0.550279 O\n0.805543 0.456142 0.515640 O\n0.549125 0.142201 0.216768 O\n0.601880 0.008693 0.821421 O\n0.879290 0.251205 0.124189 O\n0.864996 0.123735 0.752106 O\n0.990615 0.192288 0.395482 O\n",
"nsites": 41,
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"elements": [
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"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-Na-O-P-Ti",
"density": 2.9233556459037655,
"density_atomic": 0.0849216812675498,
"volume": 482.7977895400769,
"volume_molar": 7.0914054810419485,
"formula_full": "Na2 Li5 Ti3 Fe1 P6 O24",
"formula_reduced": "Na2Li5Ti3Fe(PO4)6",
"formula_anonymous": "AB2C3D5E6F24",
"energy": -308.55940395000005,
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"updated_at": "2021-11-28T01:38:01.958000Z",
"spacegroup": 1
},
{
"id": "mp-1204475",
"created_at": "2022-09-04T14:47:22.028350Z",
"structure_string": "Rb4 Cu8 H8 C12 N12 O4\n1.0\n-0.255687 0.000000 -7.805478\n0.000000 -8.356059 0.000000\n-12.143508 0.000000 0.867941\nRb Cu H C N O\n4 8 8 12 12 4\ndirect\n0.356293 0.059874 0.799372 Rb\n0.143707 0.559874 0.200628 Rb\n0.643707 0.940126 0.200628 Rb\n0.856293 0.440126 0.799372 Rb\n0.321586 0.216908 0.399004 Cu\n0.178414 0.716908 0.600996 Cu\n0.678414 0.783092 0.600996 Cu\n0.821586 0.283092 0.399004 Cu\n0.373114 0.607076 0.931704 Cu\n0.126886 0.107076 0.068296 Cu\n0.626886 0.392924 0.068296 Cu\n0.873114 0.892924 0.931704 Cu\n0.606411 0.220607 0.609832 H\n0.893589 0.720607 0.390168 H\n0.393589 0.779393 0.390168 H\n0.106411 0.279393 0.609832 H\n0.481203 0.357384 0.635978 H\n0.018797 0.857384 0.364022 H\n0.518797 0.642616 0.364022 H\n0.981203 0.142616 0.635978 H\n0.271244 0.022910 0.468326 C\n0.228756 0.522910 0.531674 C\n0.728756 0.977090 0.531674 C\n0.771244 0.477090 0.468326 C\n0.267662 0.413265 0.959933 C\n0.232338 0.913265 0.040067 C\n0.732338 0.586735 0.040067 C\n0.767662 0.086735 0.959933 C\n0.439269 0.274496 0.272511 C\n0.060731 0.774496 0.727489 C\n0.560731 0.725504 0.727489 C\n0.939269 0.225504 0.272511 C\n0.256914 0.403564 0.483959 N\n0.243086 0.903564 0.516041 N\n0.743086 0.596436 0.516041 N\n0.756914 0.096436 0.483959 N\n0.309882 0.796640 0.018399 N\n0.190118 0.296640 0.981601 N\n0.690118 0.203360 0.981601 N\n0.809882 0.703360 0.018399 N\n0.490856 0.682811 0.806422 N\n0.009144 0.182811 0.193578 N\n0.509144 0.317189 0.193578 N\n0.990856 0.817189 0.806422 N\n0.557608 0.278572 0.671517 O\n0.942392 0.778572 0.328483 O\n0.442392 0.721428 0.328483 O\n0.057608 0.221428 0.671517 O\n",
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"elements": [
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"Cu",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cu-H-N-O-Rb",
"density": 2.5821568195551396,
"density_atomic": 0.06046171357423268,
"volume": 793.890830452024,
"volume_molar": 9.960254852198714,
"formula_full": "Rb4 Cu8 H8 C12 N12 O4",
"formula_reduced": "RbCu2H2C3N3O",
"formula_anonymous": "ABC2D2E3F3",
"energy": -311.65929854,
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"spacegroup": 14
},
{
"id": "mp-1196487",
"created_at": "2022-09-04T14:47:16.639415Z",
"structure_string": "Rb8 U8 H16 Se8 O56 F8\n1.0\n8.609374 0.000000 0.000000\n0.000000 13.685058 0.000000\n0.000000 0.000000 14.027280\nRb U H Se O F\n8 8 16 8 56 8\ndirect\n0.325233 0.182599 0.750000 Rb\n0.825233 0.317401 0.750000 Rb\n0.674767 0.817401 0.250000 Rb\n0.174767 0.682599 0.250000 Rb\n0.401445 0.371364 0.250000 Rb\n0.901445 0.128636 0.250000 Rb\n0.598555 0.628636 0.750000 Rb\n0.098555 0.871364 0.750000 Rb\n0.609629 0.197204 0.488826 U\n0.109629 0.302796 0.011174 U\n0.390371 0.802796 0.988826 U\n0.890371 0.697204 0.511174 U\n0.390371 0.802796 0.511174 U\n0.890371 0.697204 0.988826 U\n0.609629 0.197204 0.011174 U\n0.109629 0.302796 0.488826 U\n0.484147 0.964207 0.694643 H\n0.984147 0.535793 0.805357 H\n0.515853 0.035793 0.194643 H\n0.015853 0.464207 0.305357 H\n0.515853 0.035793 0.305357 H\n0.015853 0.464207 0.194643 H\n0.484147 0.964207 0.805357 H\n0.984147 0.535793 0.694643 H\n0.459968 0.403758 0.805500 H\n0.959968 0.096242 0.694500 H\n0.540032 0.596242 0.305500 H\n0.040032 0.903758 0.194500 H\n0.540032 0.596242 0.194500 H\n0.040032 0.903758 0.305500 H\n0.459968 0.403758 0.694500 H\n0.959968 0.096242 0.805500 H\n0.736271 0.449851 0.471989 Se\n0.236271 0.050149 0.028011 Se\n0.263729 0.550149 0.971989 Se\n0.763729 0.949851 0.528011 Se\n0.263729 0.550149 0.528011 Se\n0.763729 0.949851 0.971989 Se\n0.736271 0.449851 0.028011 Se\n0.236271 0.050149 0.471989 Se\n0.632199 0.235658 0.366196 O\n0.132199 0.264342 0.133804 O\n0.367801 0.764342 0.866196 O\n0.867801 0.735658 0.633804 O\n0.367801 0.764342 0.633804 O\n0.867801 0.735658 0.866196 O\n0.632199 0.235658 0.133804 O\n0.132199 0.264342 0.366196 O\n0.591718 0.160917 0.612767 O\n0.091718 0.339083 0.887233 O\n0.408282 0.839083 0.112767 O\n0.908282 0.660917 0.387233 O\n0.408282 0.839083 0.387233 O\n0.908282 0.660917 0.112767 O\n0.591718 0.160917 0.887233 O\n0.091718 0.339083 0.612767 O\n0.409475 0.089213 0.428877 O\n0.909475 0.410787 0.071123 O\n0.590525 0.910787 0.928877 O\n0.090525 0.589213 0.571123 O\n0.590525 0.910787 0.571123 O\n0.090525 0.589213 0.928877 O\n0.409475 0.089213 0.071123 O\n0.909475 0.410787 0.428877 O\n0.729692 0.045343 0.454559 O\n0.229692 0.454657 0.045441 O\n0.270308 0.954657 0.954559 O\n0.770308 0.545343 0.545441 O\n0.270308 0.954657 0.545441 O\n0.770308 0.545343 0.954559 O\n0.729692 0.045343 0.045441 O\n0.229692 0.454657 0.454559 O\n0.667245 0.360258 0.543361 O\n0.167245 0.139742 0.956639 O\n0.332755 0.639742 0.043361 O\n0.832755 0.860258 0.456639 O\n0.332755 0.639742 0.456639 O\n0.832755 0.860258 0.043361 O\n0.667245 0.360258 0.956639 O\n0.167245 0.139742 0.543361 O\n0.617003 0.477844 0.385170 O\n0.117003 0.022156 0.114830 O\n0.382997 0.522156 0.885170 O\n0.882997 0.977844 0.614830 O\n0.382997 0.522156 0.614830 O\n0.882997 0.977844 0.885170 O\n0.617003 0.477844 0.114830 O\n0.117003 0.022156 0.385170 O\n0.419171 0.978996 0.750000 O\n0.919171 0.521004 0.750000 O\n0.580829 0.021004 0.250000 O\n0.080829 0.478996 0.250000 O\n0.500935 0.368599 0.750000 O\n0.000935 0.131401 0.750000 O\n0.499065 0.631401 0.250000 O\n0.999065 0.868599 0.250000 O\n0.378247 0.280659 0.503333 F\n0.878247 0.219341 0.996667 F\n0.621753 0.719341 0.003333 F\n0.121753 0.780659 0.496667 F\n0.621753 0.719341 0.496667 F\n0.121753 0.780659 0.003333 F\n0.378247 0.280659 0.996667 F\n0.878247 0.219341 0.503333 F\n",
"nsites": 104,
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"elements": [
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"U",
"H",
"Se",
"O",
"F"
],
"chemical_system": "F-H-O-Rb-Se-U",
"density": 4.3040761347304555,
"density_atomic": 0.06292767070187592,
"volume": 1652.6910791392072,
"volume_molar": 9.569940684012122,
"formula_full": "Rb8 U8 H16 Se8 O56 F8",
"formula_reduced": "RbUH2SeO7F",
"formula_anonymous": "ABCDE2F7",
"energy": -705.34326948,
"energy_per_atom": -6.782146821923077,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:59.180000Z",
"spacegroup": 62
},
{
"id": "mp-1234106",
"created_at": "2022-09-04T14:47:21.872531Z",
"structure_string": "La2 Mg1 Co2 Sb2 Pb2 O12\n1.0\n5.889348 -0.200610 0.404397\n-0.197076 6.023012 -0.158301\n0.560625 -0.219984 9.059059\nLa Mg Co Sb Pb O\n2 1 2 2 2 12\ndirect\n0.544066 0.436379 0.766304 La\n0.079674 0.057469 0.301389 La\n0.149942 0.500968 0.522946 Mg\n0.708590 0.445517 0.419274 Co\n0.489371 0.010544 0.950880 Co\n0.011084 0.475532 0.975899 Sb\n0.536935 0.981482 0.521489 Sb\n0.494414 0.623974 0.167912 Pb\n0.986628 0.944404 0.748088 Pb\n0.682681 0.956105 0.310757 O\n0.130574 0.523305 0.754302 O\n0.406359 0.036194 0.736329 O\n0.017704 0.434999 0.327828 O\n0.243337 0.823762 0.478189 O\n0.660334 0.726669 0.930157 O\n0.809117 0.191741 0.567319 O\n0.296203 0.317689 0.997067 O\n0.402103 0.279972 0.474737 O\n0.784150 0.226736 0.919517 O\n0.682411 0.701172 0.568828 O\n0.265275 0.867888 0.102455 O\n",
"nsites": 21,
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"elements": [
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"Mg",
"Co",
"Sb",
"Pb",
"O"
],
"chemical_system": "Co-La-Mg-O-Pb-Sb",
"density": 6.601147916340941,
"density_atomic": 0.06573880481091354,
"volume": 319.4460267478686,
"volume_molar": 9.16070922999233,
"formula_full": "La2 Mg1 Co2 Sb2 Pb2 O12",
"formula_reduced": "La2MgCo2Sb2(PbO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -146.54626995,
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"updated_at": "2021-11-28T01:38:04.175000Z",
"spacegroup": 1
},
{
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{
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"energy_uncorrected": -402.86784456,
"band_gap": 2.6163,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9955894,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:03.328000Z",
"spacegroup": 13
},
{
"id": "mp-1179444",
"created_at": "2022-09-04T14:47:18.129839Z",
"structure_string": "Re4 C4 S4 N8 Cl12 O8\n1.0\n7.984612 0.000000 0.000000\n0.000000 11.601284 0.000000\n0.000000 0.000000 13.043783\nRe C S N Cl O\n4 4 4 8 12 8\ndirect\n0.823038 0.665517 0.259204 Re\n0.176962 0.334483 0.759204 Re\n0.823038 0.834483 0.759204 Re\n0.176962 0.165517 0.259204 Re\n0.658954 0.435237 0.016183 C\n0.341046 0.564763 0.516183 C\n0.658954 0.064763 0.516183 C\n0.341046 0.935237 0.016183 C\n0.486690 0.514703 0.062679 S\n0.513310 0.485297 0.562679 S\n0.486690 0.985297 0.562679 S\n0.513310 0.014703 0.062679 S\n0.700057 0.464717 0.922776 N\n0.299943 0.535283 0.422776 N\n0.700057 0.035283 0.422776 N\n0.299943 0.964717 0.922776 N\n0.713608 0.359538 0.082311 N\n0.286392 0.640462 0.582311 N\n0.713608 0.140462 0.582311 N\n0.286392 0.859538 0.082311 N\n0.000858 0.779970 0.356004 Cl\n0.999142 0.220030 0.856004 Cl\n0.000858 0.720030 0.856004 Cl\n0.999142 0.279970 0.356004 Cl\n0.615570 0.773619 0.336035 Cl\n0.384430 0.226381 0.836035 Cl\n0.615570 0.726381 0.836035 Cl\n0.384430 0.273619 0.336035 Cl\n0.069596 0.586317 0.198087 Cl\n0.930404 0.413683 0.698087 Cl\n0.069596 0.913683 0.698087 Cl\n0.930404 0.086317 0.198087 Cl\n0.743478 0.536132 0.300248 O\n0.256522 0.463868 0.800248 O\n0.743478 0.963868 0.800248 O\n0.256522 0.036132 0.300248 O\n0.753223 0.697317 0.138273 O\n0.246777 0.302683 0.638273 O\n0.753223 0.802683 0.638273 O\n0.246777 0.197317 0.138273 O\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Re",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-N-O-Re-S",
"density": 2.180506455652918,
"density_atomic": 0.033105225509111276,
"volume": 1208.2684647168808,
"volume_molar": 18.190906925985374,
"formula_full": "Re4 C4 S4 N8 Cl12 O8",
"formula_reduced": "ReCSN2Cl3O2",
"formula_anonymous": "ABCD2E2F3",
"energy": -244.98099229,
"energy_per_atom": -6.124524807249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.21699229,
"band_gap": 0.6018999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0019101,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.432000Z",
"spacegroup": 29
}
]
}