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{
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"results": [
{
"id": "mp-758189",
"created_at": "2022-09-04T14:40:21.347531Z",
"structure_string": "Li2 Cu3 F8\n1.0\n5.595303 0.000000 0.000000\n2.378280 5.102744 0.000000\n1.538833 1.013102 5.374552\nLi Cu F\n2 3 8\ndirect\n0.373969 0.423068 0.814883 Li\n0.585120 0.616191 0.181820 Li\n0.068566 0.262951 0.432414 Cu\n0.022252 0.975740 0.001807 Cu\n0.724207 0.928804 0.570499 Cu\n0.308555 0.250420 0.135580 F\n0.320931 0.243360 0.615125 F\n0.223619 0.765517 0.248470 F\n0.244769 0.784123 0.752595 F\n0.804611 0.199778 0.264736 F\n0.797333 0.190687 0.738250 F\n0.762964 0.677767 0.380367 F\n0.762928 0.681596 0.863456 F\n",
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"volume": 153.4509775847795,
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"formula_full": "Li2 Cu3 F8",
"formula_reduced": "Li2Cu3F8",
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"updated_at": "2021-11-28T01:35:03.845000Z",
"spacegroup": 1
},
{
"id": "mp-998627",
"created_at": "2022-09-04T14:40:21.358344Z",
"structure_string": "Na2 Mo2 O6\n1.0\n4.802640 -2.763229 0.000000\n4.802640 2.763229 0.000000\n3.212798 0.000000 4.514279\nNa Mo O\n2 2 6\ndirect\n0.258680 0.258680 0.258680 Na\n0.758680 0.758680 0.758680 Na\n0.005190 0.005190 0.005190 Mo\n0.505190 0.505190 0.505190 Mo\n0.799040 0.254608 0.710981 O\n0.710981 0.799040 0.254608 O\n0.254608 0.710981 0.799040 O\n0.299040 0.210981 0.754608 O\n0.210981 0.754608 0.299040 O\n0.754608 0.299040 0.210981 O\n",
"nsites": 10,
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"elements": [
"Na",
"Mo",
"O"
],
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"density": 4.626929679341222,
"density_atomic": 0.08346121367625767,
"volume": 119.81613445964919,
"volume_molar": 7.21549627035094,
"formula_full": "Na2 Mo2 O6",
"formula_reduced": "NaMoO3",
"formula_anonymous": "ABC3",
"energy": -74.29267822999999,
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"updated_at": "2021-11-28T01:34:46.807000Z",
"spacegroup": 161
},
{
"id": "mp-1201979",
"created_at": "2022-09-04T14:40:21.361279Z",
"structure_string": "Nd4 N12 O52\n1.0\n9.228681 0.000000 0.000000\n0.000000 9.812249 0.000000\n0.000000 1.300478 12.463938\nNd N O\n4 12 52\ndirect\n0.920557 0.741801 0.844731 Nd\n0.420557 0.258199 0.655269 Nd\n0.079443 0.258199 0.155269 Nd\n0.579443 0.741801 0.344731 Nd\n0.805615 0.992651 0.915782 N\n0.305615 0.007349 0.584218 N\n0.194385 0.007349 0.084218 N\n0.694385 0.992651 0.415782 N\n0.739758 0.504858 0.909745 N\n0.239758 0.495142 0.590255 N\n0.260242 0.495142 0.090255 N\n0.760242 0.504858 0.409745 N\n0.227880 0.721553 0.796895 N\n0.727880 0.278447 0.703105 N\n0.772120 0.278447 0.203105 N\n0.272120 0.721553 0.296895 N\n0.938943 0.978145 0.884388 O\n0.438943 0.021855 0.615612 O\n0.061057 0.021855 0.115612 O\n0.561057 0.978145 0.384388 O\n0.721998 0.889356 0.903185 O\n0.221998 0.110644 0.596815 O\n0.278002 0.110644 0.096815 O\n0.778002 0.889356 0.403185 O\n0.764310 0.094356 0.955023 O\n0.264310 0.905644 0.544977 O\n0.235690 0.905644 0.044977 O\n0.735690 0.094356 0.455023 O\n0.684824 0.616583 0.863363 O\n0.184824 0.383417 0.636637 O\n0.315176 0.383417 0.136637 O\n0.815176 0.616583 0.363363 O\n0.880474 0.505969 0.920330 O\n0.380474 0.494031 0.579670 O\n0.119526 0.494031 0.079670 O\n0.619526 0.505969 0.420330 O\n0.667231 0.405211 0.942420 O\n0.167231 0.594789 0.557580 O\n0.332769 0.594789 0.057580 O\n0.832769 0.405211 0.442420 O\n0.158810 0.837552 0.785658 O\n0.658810 0.162448 0.714342 O\n0.841190 0.162448 0.214342 O\n0.341190 0.837552 0.285658 O\n0.146178 0.614667 0.822066 O\n0.646178 0.385333 0.677934 O\n0.853822 0.385333 0.177934 O\n0.353822 0.614667 0.322066 O\n0.358266 0.712892 0.785477 O\n0.858266 0.287108 0.714523 O\n0.641734 0.287108 0.214523 O\n0.141734 0.712892 0.285477 O\n0.588849 0.745401 0.646932 O\n0.088849 0.254599 0.853068 O\n0.411151 0.254599 0.353068 O\n0.911151 0.745401 0.146932 O\n0.948980 0.735038 0.054297 O\n0.448980 0.264962 0.445703 O\n0.051020 0.264962 0.945703 O\n0.551020 0.735038 0.554297 O\n0.914426 0.810216 0.613509 O\n0.414426 0.189784 0.886491 O\n0.085574 0.189784 0.386491 O\n0.585574 0.810216 0.113509 O\n0.892341 0.684457 0.628397 O\n0.392341 0.315543 0.871603 O\n0.107659 0.315543 0.371603 O\n0.607659 0.684457 0.128397 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
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"N",
"O"
],
"chemical_system": "N-Nd-O",
"density": 2.3201819969791235,
"density_atomic": 0.06024838888269094,
"volume": 1128.6608863915374,
"volume_molar": 9.995521659053246,
"formula_full": "Nd4 N12 O52",
"formula_reduced": "NdN3O13",
"formula_anonymous": "AB3C13",
"energy": -428.15295559,
"energy_per_atom": -6.2963669939705875,
"energy_above_hull": null,
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"energy_uncorrected": -419.78095559,
"band_gap": 0.6889000000000001,
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"updated_at": "2021-11-28T01:34:55.533000Z",
"spacegroup": 14
},
{
"id": "mp-698522",
"created_at": "2022-09-04T14:40:21.361125Z",
"structure_string": "Sb6 P4 H12 C4 N2 O18\n1.0\n-6.984211 0.000000 0.000000\n-0.223051 -9.610802 0.000000\n1.337793 3.013372 9.769383\nSb P H C N O\n6 4 12 4 2 18\ndirect\n0.929941 0.751530 0.174266 Sb\n0.070059 0.248470 0.825734 Sb\n0.190083 0.053664 0.175317 Sb\n0.809917 0.946336 0.824683 Sb\n0.811906 0.700873 0.474026 Sb\n0.188094 0.299127 0.525974 Sb\n0.457266 0.723108 0.226451 P\n0.542734 0.276892 0.773549 P\n0.879933 0.330899 0.253886 P\n0.120067 0.669101 0.746114 P\n0.511086 0.535333 0.852899 H\n0.488914 0.464667 0.147101 H\n0.692353 0.473192 0.961567 H\n0.307647 0.526808 0.038433 H\n0.741617 0.485157 0.799139 H\n0.258383 0.514843 0.200861 H\n0.449418 0.727550 0.738416 H\n0.550582 0.272450 0.261584 H\n0.311514 0.885300 0.808075 H\n0.688486 0.114700 0.191925 H\n0.399377 0.771407 0.912778 H\n0.600623 0.228593 0.087222 H\n0.630333 0.460409 0.855662 C\n0.369667 0.539591 0.144338 C\n0.342695 0.772809 0.808556 C\n0.657305 0.227191 0.191444 C\n0.284519 0.939199 0.555939 N\n0.715481 0.060801 0.444061 N\n0.718198 0.177714 0.781996 O\n0.281802 0.822286 0.218004 O\n0.531138 0.731600 0.378218 O\n0.468862 0.268400 0.621782 O\n0.380536 0.238514 0.847726 O\n0.619464 0.761486 0.152274 O\n0.855849 0.489114 0.248775 O\n0.144151 0.510886 0.751225 O\n0.072822 0.669785 0.593384 O\n0.927178 0.330215 0.406616 O\n0.962585 0.749502 0.834839 O\n0.037415 0.250498 0.165161 O\n0.060789 0.043244 0.831747 O\n0.939211 0.956756 0.168253 O\n0.947889 0.804727 0.377318 O\n0.052111 0.195273 0.622682 O\n0.740747 0.862503 0.625648 O\n0.259253 0.137497 0.374352 O\n",
"nsites": 46,
"nelements": 6,
"elements": [
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"P",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-P-Sb",
"density": 3.11616455282948,
"density_atomic": 0.07014774493411442,
"volume": 655.7587851641567,
"volume_molar": 8.584938497532937,
"formula_full": "Sb6 P4 H12 C4 N2 O18",
"formula_reduced": "Sb3P2H6C2NO9",
"formula_anonymous": "AB2C2D3E6F9",
"energy": -279.37547691,
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"updated_at": "2021-11-28T01:34:50.570000Z",
"spacegroup": 2
},
{
"id": "mp-16977",
"created_at": "2022-09-04T14:40:21.392842Z",
"structure_string": "Ti2 Mn4 P24\n1.0\n2.900230 8.025107 0.000000\n-2.900230 8.025107 0.000000\n0.000000 4.535138 9.637777\nTi Mn P\n2 4 24\ndirect\n0.696425 0.303575 0.750000 Ti\n0.303575 0.696425 0.250000 Ti\n0.627669 0.007217 0.546255 Mn\n0.992783 0.372331 0.953745 Mn\n0.007217 0.627669 0.046255 Mn\n0.372331 0.992783 0.453745 Mn\n0.595351 0.952477 0.074731 P\n0.047523 0.404649 0.425269 P\n0.404649 0.047523 0.925269 P\n0.952477 0.595351 0.574731 P\n0.585012 0.291131 0.166675 P\n0.708869 0.414988 0.333325 P\n0.979768 0.332271 0.757150 P\n0.667729 0.020232 0.742850 P\n0.020232 0.667729 0.242850 P\n0.332271 0.979768 0.257150 P\n0.016100 0.917857 0.927732 P\n0.082143 0.983900 0.572268 P\n0.983900 0.082143 0.072268 P\n0.917857 0.016100 0.427732 P\n0.333720 0.432303 0.506067 P\n0.567697 0.666280 0.993933 P\n0.666280 0.567697 0.493933 P\n0.432303 0.333720 0.006067 P\n0.994668 0.649364 0.835374 P\n0.350636 0.005332 0.664626 P\n0.005332 0.350636 0.164626 P\n0.649364 0.994668 0.335374 P\n0.291131 0.585012 0.666675 P\n0.414988 0.708869 0.833325 P\n",
"nsites": 30,
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"elements": [
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"Mn",
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],
"chemical_system": "Mn-P-Ti",
"density": 3.9191875794776965,
"density_atomic": 0.06686996771487264,
"volume": 448.63188999757307,
"volume_molar": 9.005747969967405,
"formula_full": "Ti2 Mn4 P24",
"formula_reduced": "Ti(MnP6)2",
"formula_anonymous": "AB2C12",
"energy": -194.15512048,
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"updated_at": "2021-11-28T01:34:56.181000Z",
"spacegroup": 15
},
{
"id": "mp-1277563",
"created_at": "2022-09-04T14:40:21.380717Z",
"structure_string": "Li8 Ti2 Ni6 O16\n1.0\n-2.956817 5.122946 0.000721\n-2.964161 -1.711185 4.883526\n5.760392 3.327544 4.747598\nLi Ti Ni O\n8 2 6 16\ndirect\n0.000015 0.000087 0.500025 Li\n0.499978 0.499951 0.999994 Li\n0.248437 0.747733 0.750717 Li\n0.751588 0.252278 0.249299 Li\n0.251746 0.247540 0.250623 Li\n0.748284 0.752435 0.749385 Li\n0.000050 0.500076 0.999942 Li\n0.499960 0.999912 0.500035 Li\n0.999993 0.000030 0.000018 Ti\n0.500092 0.499928 0.499982 Ti\n0.251234 0.249514 0.749709 Ni\n0.748726 0.750522 0.250279 Ni\n0.500049 0.999934 0.999963 Ni\n0.248824 0.749703 0.249672 Ni\n0.751154 0.250333 0.750354 Ni\n0.000048 0.500043 0.499987 Ni\n0.998114 0.538700 0.251720 O\n0.501766 0.038354 0.751741 O\n0.498190 0.961627 0.248275 O\n0.001849 0.461371 0.748267 O\n0.260404 0.261528 0.513510 O\n0.758039 0.763003 0.013762 O\n0.241855 0.236989 0.986249 O\n0.739662 0.738459 0.486460 O\n0.258156 0.736958 0.486231 O\n0.760199 0.238388 0.986616 O\n0.239666 0.761561 0.013353 O\n0.741968 0.263042 0.513824 O\n0.000884 0.987381 0.762780 O\n0.499195 0.487316 0.262749 O\n0.500818 0.512651 0.737230 O\n0.999057 0.012652 0.237251 O\n",
"nsites": 32,
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"elements": [
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"Ni",
"O"
],
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"density": 4.374384201235001,
"density_atomic": 0.11100432294956725,
"volume": 288.2770611964239,
"volume_molar": 5.425140751262496,
"formula_full": "Li8 Ti2 Ni6 O16",
"formula_reduced": "Li4TiNi3O8",
"formula_anonymous": "AB3C4D8",
"energy": -208.86086031,
"energy_per_atom": -6.5269018846875,
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"updated_at": "2021-11-28T01:35:06.429000Z",
"spacegroup": 12
},
{
"id": "mp-1220790",
"created_at": "2022-09-04T14:40:21.385491Z",
"structure_string": "Ni2 H6 C10 N2 O12\n1.0\n3.918153 6.785488 0.000000\n-3.918153 6.785488 0.000000\n0.000000 4.512943 7.335878\nNi H C N O\n2 6 10 2 12\ndirect\n0.000677 0.500545 0.999954 Ni\n0.500545 0.000677 0.499954 Ni\n0.350626 0.250289 0.750036 H\n0.751294 0.652682 0.748284 H\n0.149974 0.850118 0.751583 H\n0.250289 0.350626 0.250036 H\n0.850118 0.149974 0.251583 H\n0.652682 0.751294 0.248284 H\n0.209990 0.250111 0.750091 C\n0.750401 0.793356 0.749502 C\n0.290796 0.709363 0.750238 C\n0.250111 0.209990 0.250091 C\n0.709363 0.290796 0.250238 C\n0.793356 0.750401 0.249502 C\n0.695855 0.215138 0.919653 C\n0.215138 0.695855 0.419653 C\n0.332231 0.803566 0.080361 C\n0.803566 0.332231 0.580361 C\n0.749886 0.273814 0.750221 N\n0.273814 0.749886 0.250221 N\n0.035243 0.344987 0.845629 O\n0.845500 0.777132 0.844971 O\n0.275937 0.534745 0.845056 O\n0.344987 0.035243 0.345629 O\n0.534745 0.275937 0.345056 O\n0.777132 0.845500 0.344971 O\n0.967838 0.654476 0.155201 O\n0.155132 0.224445 0.155467 O\n0.725352 0.465199 0.153492 O\n0.654476 0.967838 0.655201 O\n0.465199 0.725352 0.653492 O\n0.224445 0.155132 0.655467 O\n",
"nsites": 32,
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"elements": [
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"H",
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"N",
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],
"chemical_system": "C-H-N-Ni-O",
"density": 1.973326274376159,
"density_atomic": 0.08203617539759302,
"volume": 390.0718170357183,
"volume_molar": 7.340835589681442,
"formula_full": "Ni2 H6 C10 N2 O12",
"formula_reduced": "NiH3C5NO6",
"formula_anonymous": "ABC3D5E6",
"energy": -217.01207492,
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"spacegroup": 9
},
{
"id": "mp-1100654",
"created_at": "2022-09-04T14:40:21.399855Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.461650 9.750254 0.000000\n-1.461650 9.750254 0.000000\n0.000000 0.976178 10.181372\nLi Mn Co O\n9 2 5 16\ndirect\n0.370732 0.370732 0.938291 Li\n0.127776 0.127776 0.807570 Li\n0.876465 0.876465 0.680923 Li\n0.622364 0.622364 0.551086 Li\n0.380060 0.380060 0.435110 Li\n0.125386 0.125386 0.317955 Li\n0.876025 0.876025 0.196687 Li\n0.625256 0.625256 0.067671 Li\n0.997978 0.997978 0.500784 Li\n0.999486 0.999486 0.001105 Mn\n0.498667 0.498667 0.742020 Mn\n0.749121 0.749121 0.874948 Co\n0.250238 0.250238 0.624896 Co\n0.750566 0.750566 0.375365 Co\n0.504006 0.504006 0.273488 Co\n0.250020 0.250020 0.124891 Co\n0.443468 0.443468 0.075451 O\n0.191537 0.191537 0.964661 O\n0.946669 0.946669 0.841419 O\n0.691684 0.691684 0.714835 O\n0.442098 0.442098 0.612491 O\n0.193335 0.193335 0.465652 O\n0.940457 0.940457 0.336719 O\n0.693359 0.693359 0.213509 O\n0.306363 0.306363 0.786923 O\n0.055596 0.055596 0.671000 O\n0.807120 0.807120 0.536130 O\n0.563261 0.563261 0.396495 O\n0.306901 0.306901 0.284492 O\n0.053347 0.053347 0.143682 O\n0.807711 0.807711 0.034317 O\n0.552949 0.552949 0.909438 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.137067939703186,
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