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{
"id": "mp-734098",
"created_at": "2022-09-04T14:40:24.685488Z",
"structure_string": "Ca4 Al4 Fe2 Si8 B2 O32\n1.0\n7.265286 0.000000 0.000000\n-1.325959 -8.920820 0.000000\n-1.978743 0.013215 -8.977120\nCa Al Fe Si B O\n4 4 2 8 2 32\ndirect\n0.245564 0.604379 0.333404 Ca\n0.754436 0.395621 0.666596 Ca\n0.821695 0.903140 0.093255 Ca\n0.178305 0.096860 0.906745 Ca\n0.949456 0.741027 0.818623 Al\n0.050544 0.258973 0.181377 Al\n0.659073 0.585491 0.942400 Al\n0.340927 0.414509 0.057600 Al\n0.232567 0.878329 0.601174 Fe\n0.767433 0.121671 0.398826 Fe\n0.789846 0.768401 0.451299 Si\n0.210154 0.231599 0.548701 Si\n0.782213 0.477370 0.271597 Si\n0.217787 0.522630 0.728403 Si\n0.300119 0.988289 0.261129 Si\n0.699881 0.011711 0.738871 Si\n0.353826 0.765525 0.018680 Si\n0.646174 0.234475 0.981320 Si\n0.536262 0.712028 0.633648 B\n0.463738 0.287972 0.366352 B\n0.958060 0.811111 0.600834 O\n0.041940 0.188889 0.399166 O\n0.767681 0.916774 0.346718 O\n0.232319 0.083226 0.653282 O\n0.579685 0.695854 0.484943 O\n0.420315 0.304146 0.515057 O\n0.858275 0.636403 0.365643 O\n0.141725 0.363597 0.634357 O\n0.980815 0.432326 0.250830 O\n0.019185 0.567674 0.749170 O\n0.678618 0.350711 0.382172 O\n0.321382 0.649289 0.617828 O\n0.618381 0.501486 0.127807 O\n0.381619 0.498514 0.872193 O\n0.473447 0.122557 0.340858 O\n0.526553 0.877443 0.659142 O\n0.120406 0.060584 0.164968 O\n0.879594 0.939416 0.835032 O\n0.236170 0.870298 0.388053 O\n0.763830 0.129702 0.611947 O\n0.386954 0.903116 0.143171 O\n0.613046 0.096884 0.856829 O\n0.557917 0.761522 0.978539 O\n0.442083 0.238478 0.021461 O\n0.288260 0.611169 0.101867 O\n0.711740 0.388831 0.898133 O\n0.208178 0.825008 0.869618 O\n0.791822 0.174992 0.130382 O\n0.669206 0.644496 0.740838 O\n0.330794 0.355504 0.259162 O\n0.896088 0.690622 0.997258 O\n0.103912 0.309378 0.002742 O\n",
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"formula_full": "Ca4 Al4 Fe2 Si8 B2 O32",
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"spacegroup": 2
},
{
"id": "mp-1649779",
"created_at": "2022-09-04T14:40:24.684871Z",
"structure_string": "Li14 Mn4 Co6 O24\n1.0\n2.825818 0.139031 0.681188\n1.248841 11.615460 -3.213758\n-2.934611 -0.187908 12.353512\nLi Mn Co O\n14 4 6 24\ndirect\n0.583834 0.832966 0.083249 Li\n0.085142 0.834488 0.582934 Li\n0.873345 0.250611 0.128807 Li\n0.374461 0.252593 0.626876 Li\n0.289867 0.415825 0.038362 Li\n0.791480 0.414574 0.537589 Li\n0.195637 0.590899 0.462221 Li\n0.693928 0.591645 0.962523 Li\n0.474647 0.075038 0.206592 Li\n0.973221 0.075562 0.704585 Li\n0.630840 0.748803 0.383342 Li\n0.130442 0.749188 0.883696 Li\n0.035709 0.917636 0.282501 Li\n0.536450 0.917556 0.782825 Li\n0.010733 0.996010 0.005451 Mn\n0.518575 0.995972 0.501011 Mn\n0.157411 0.670418 0.162145 Mn\n0.656364 0.671215 0.661555 Mn\n0.832996 0.333293 0.833100 Co\n0.730922 0.500047 0.253224 Co\n0.934111 0.165179 0.415188 Co\n0.325466 0.332581 0.335933 Co\n0.233711 0.501453 0.752782 Co\n0.432649 0.165567 0.913858 Co\n0.466400 0.112269 0.054640 O\n0.970957 0.114047 0.547686 O\n0.700077 0.553843 0.113261 O\n0.199124 0.555366 0.612918 O\n0.731867 0.449034 0.389369 O\n0.244575 0.448269 0.888924 O\n0.920249 0.215188 0.283696 O\n0.422169 0.218033 0.776916 O\n0.331780 0.285749 0.472107 O\n0.849796 0.284369 0.970975 O\n0.313300 0.379353 0.197099 O\n0.815383 0.382588 0.695914 O\n0.163772 0.618711 0.302085 O\n0.663099 0.619557 0.802914 O\n0.524757 0.046829 0.363515 O\n0.003428 0.047564 0.863704 O\n0.617158 0.775709 0.223476 O\n0.116314 0.776609 0.723387 O\n0.058182 0.890350 0.442002 O\n0.550221 0.891024 0.943280 O\n0.021075 0.963123 0.136250 O\n0.519947 0.966297 0.634595 O\n0.146924 0.703127 0.030594 O\n0.647509 0.703873 0.530344 O\n",
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"formula_full": "Li14 Mn4 Co6 O24",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
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"spacegroup": 1
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{
"id": "mp-1523311",
"created_at": "2022-09-04T14:40:24.683369Z",
"structure_string": "K1 Sr1 Ce1 Mn1 O6\n1.0\n0.000000 -4.140255 -4.140255\n4.140255 0.000000 -4.140255\n4.140255 -4.140255 0.000000\nK Sr Ce Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Mn\n0.732751 0.267249 0.267249 O\n0.267249 0.732751 0.732751 O\n0.732751 0.267249 0.732751 O\n0.267249 0.732751 0.267249 O\n0.732751 0.732751 0.267249 O\n0.267249 0.267249 0.732751 O\n",
"nsites": 10,
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"O"
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"density": 4.887353768529418,
"density_atomic": 0.07045125491178571,
"volume": 141.94211320325414,
"volume_molar": 8.547953854818509,
"formula_full": "K1 Sr1 Ce1 Mn1 O6",
"formula_reduced": "KSrCeMnO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:34:54.209000Z",
"spacegroup": 216
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{
"id": "mp-861974",
"created_at": "2022-09-04T14:40:24.678200Z",
"structure_string": "Pa1 Cd1 Pt2\n1.0\n0.000000 3.437487 3.437487\n3.437487 0.000000 3.437487\n3.437487 3.437487 0.000000\nPa Cd Pt\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pa\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Pt\n0.750000 0.750000 0.750000 Pt\n",
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"elements": [
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"volume": 81.23687129254812,
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"formula_full": "Pa1 Cd1 Pt2",
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"updated_at": "2021-11-28T01:34:48.135000Z",
"spacegroup": 225
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{
"id": "mp-1206128",
"created_at": "2022-09-04T14:40:24.676654Z",
"structure_string": "Th2 N2 O1\n1.0\n1.977311 -3.424803 0.000000\n1.977311 3.424803 0.000000\n0.000000 0.000000 6.000536\nTh N O\n2 2 1\ndirect\n0.333333 0.666667 0.253547 Th\n0.666667 0.333333 0.746453 Th\n0.333333 0.666667 0.650851 N\n0.666667 0.333333 0.349149 N\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 10.381454450406563,
"density_atomic": 0.06152326645450353,
"volume": 81.27006721428715,
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"formula_full": "Th2 N2 O1",
"formula_reduced": "Th2N2O",
"formula_anonymous": "AB2C2",
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{
"id": "mp-1174725",
"created_at": "2022-09-04T14:40:24.676030Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.025585 0.000000 0.000000\n0.126403 8.036577 0.000000\n0.605888 2.126811 10.458472\nLi Mn Co O\n8 2 4 14\ndirect\n0.144357 0.068600 0.710883 Li\n0.855198 0.929806 0.286868 Li\n0.574062 0.783168 0.855063 Li\n0.713536 0.356990 0.571626 Li\n0.427406 0.213907 0.143196 Li\n0.285389 0.647404 0.432912 Li\n0.001444 0.500341 0.999322 Li\n0.714563 0.856833 0.571953 Li\n0.999510 0.000757 0.999039 Mn\n0.855319 0.426778 0.286705 Mn\n0.429061 0.714307 0.143131 Co\n0.147299 0.582620 0.708045 Co\n0.573605 0.289261 0.855306 Co\n0.278707 0.129915 0.435913 Co\n0.591193 0.047079 0.858686 O\n0.292499 0.916341 0.426411 O\n0.020084 0.755312 0.007916 O\n0.160834 0.339657 0.723117 O\n0.877228 0.183970 0.293622 O\n0.729842 0.603069 0.582112 O\n0.447825 0.474555 0.146715 O\n0.700167 0.110164 0.561099 O\n0.409578 0.954251 0.138004 O\n0.135732 0.796245 0.718230 O\n0.268653 0.374360 0.424452 O\n0.979506 0.245397 0.992542 O\n0.835586 0.672648 0.279940 O\n0.551819 0.526266 0.847192 O\n",
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"formula_full": "Li8 Mn2 Co4 O14",
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{
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"structure_string": "K2 Rb1 As1 F6\n1.0\n0.000000 4.706414 4.706414\n4.706414 0.000000 4.706414\n4.706414 4.706414 0.000000\nK Rb As F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 As\n0.780459 0.219541 0.219541 F\n0.219541 0.219541 0.780459 F\n0.219541 0.780459 0.780459 F\n0.219541 0.780459 0.219541 F\n0.780459 0.219541 0.780459 F\n0.780459 0.780459 0.219541 F\n",
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{
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"structure_string": "Mo2 W2 Se4 S4\n1.0\n1.628589 -2.820800 0.000000\n1.628589 2.820800 0.000000\n0.000000 0.000000 36.871619\nMo W Se S\n2 2 4 4\ndirect\n0.333333 0.666667 0.093923 Mo\n0.666667 0.333333 0.906077 Mo\n0.333333 0.666667 0.718179 W\n0.666667 0.333333 0.281821 W\n0.333333 0.666667 0.328094 Se\n0.666667 0.333333 0.671906 Se\n0.666667 0.333333 0.764470 Se\n0.333333 0.666667 0.235530 Se\n0.333333 0.666667 0.947902 S\n0.666667 0.333333 0.052098 S\n0.666667 0.333333 0.135753 S\n0.333333 0.666667 0.864247 S\n",
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"formula_full": "Mo2 W2 Se4 S4",
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{
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"structure_string": "Zn2 Ag4 Ge2 O8\n1.0\n5.686436 0.000000 0.000000\n0.000000 5.637684 0.000000\n0.000000 5.565848 7.202901\nZn Ag Ge O\n2 4 2 8\ndirect\n0.811151 0.998302 0.501148 Zn\n0.188849 0.998302 0.001148 Zn\n0.194941 0.510132 0.496073 Ag\n0.805059 0.510132 0.996073 Ag\n0.304928 0.738805 0.756812 Ag\n0.695072 0.738805 0.256812 Ag\n0.686634 0.250486 0.750497 Ge\n0.313366 0.250486 0.250497 Ge\n0.293273 0.596224 0.216734 O\n0.706727 0.596224 0.716734 O\n0.797120 0.295650 0.551421 O\n0.202880 0.295650 0.051421 O\n0.614218 0.137131 0.282036 O\n0.148838 0.971271 0.453278 O\n0.385782 0.137131 0.782036 O\n0.851162 0.971271 0.953278 O\n",
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{
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{
"id": "mp-1218307",
"created_at": "2022-09-04T14:40:24.659089Z",
"structure_string": "Ta3 V3 Ni40 B12\n1.0\n12.301025 -3.724005 0.000000\n12.301025 3.724005 0.000000\n11.173622 0.000000 6.350874\nTa V Ni B\n3 3 40 12\ndirect\n0.999996 0.999996 0.999996 Ta\n0.499991 0.499991 0.499991 Ta\n0.375041 0.375041 0.375041 Ta\n0.874928 0.874928 0.874928 V\n0.125056 0.125056 0.125056 V\n0.625069 0.625069 0.625069 V\n0.656924 0.342949 0.999651 Ni\n0.157161 0.842775 0.500622 Ni\n0.828072 0.171722 0.171722 Ni\n0.327751 0.671620 0.671620 Ni\n0.656924 0.999651 0.342949 Ni\n0.157161 0.500622 0.842775 Ni\n0.171722 0.171722 0.828072 Ni\n0.671620 0.671620 0.327751 Ni\n0.999651 0.342949 0.656924 Ni\n0.500622 0.842775 0.157161 Ni\n0.842775 0.500622 0.157161 Ni\n0.342949 0.999651 0.656924 Ni\n0.328268 0.328268 0.672419 Ni\n0.828539 0.828539 0.171288 Ni\n0.672419 0.328268 0.328268 Ni\n0.171288 0.828539 0.828539 Ni\n0.328268 0.672419 0.328268 Ni\n0.828539 0.171288 0.828539 Ni\n0.342949 0.656924 0.999651 Ni\n0.842775 0.157161 0.500622 Ni\n0.999651 0.656924 0.342949 Ni\n0.500622 0.157161 0.842775 Ni\n0.171722 0.828072 0.171722 Ni\n0.671620 0.327751 0.671620 Ni\n0.034689 0.579125 0.579125 Ni\n0.544997 0.073007 0.073007 Ni\n0.579125 0.579125 0.034689 Ni\n0.073007 0.073007 0.544997 Ni\n0.809037 0.809037 0.809037 Ni\n0.306901 0.306901 0.306901 Ni\n0.579125 0.034689 0.579125 Ni\n0.073007 0.544997 0.073007 Ni\n0.453134 0.928718 0.928718 Ni\n0.952155 0.428124 0.428124 Ni\n0.928718 0.928718 0.453134 Ni\n0.428124 0.428124 0.952155 Ni\n0.690006 0.690006 0.690006 Ni\n0.191057 0.191057 0.191057 Ni\n0.928718 0.453134 0.928718 Ni\n0.428124 0.952155 0.428124 Ni\n0.866779 0.866779 0.400130 B\n0.366495 0.366495 0.901050 B\n0.099172 0.633825 0.633825 B\n0.599564 0.132945 0.132945 B\n0.866779 0.400130 0.866779 B\n0.366495 0.901050 0.366495 B\n0.633825 0.633825 0.099172 B\n0.132945 0.132945 0.599564 B\n0.400130 0.866779 0.866779 B\n0.901050 0.366495 0.366495 B\n0.633825 0.099172 0.633825 B\n0.132945 0.599564 0.132945 B\n",
"nsites": 58,
"nelements": 4,
"elements": [
"Ta",
"V",
"Ni",
"B"
],
"chemical_system": "B-Ni-Ta-V",
"density": 9.055715170210766,
"density_atomic": 0.0996811282249842,
"volume": 581.8553725544892,
"volume_molar": 6.041405095664439,
"formula_full": "Ta3 V3 Ni40 B12",
"formula_reduced": "Ta3V3(Ni10B3)4",
"formula_anonymous": "A3B3C12D40",
"energy": -393.66734901,
"energy_per_atom": -6.787368086379311,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -393.66734901,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0147124,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.630000Z",
"spacegroup": 160
},
{
"id": "mp-755012",
"created_at": "2022-09-04T14:40:24.650592Z",
"structure_string": "Li4 Ti3 Mn2 Sn3 O16\n1.0\n6.162554 0.014606 0.006193\n-3.068626 5.315039 -0.000017\n0.008317 0.004775 10.041546\nLi Ti Mn Sn O\n4 3 2 3 16\ndirect\n0.340455 0.670248 0.885953 Li\n0.976715 0.988353 0.996518 Li\n0.984679 0.992352 0.501484 Li\n0.672581 0.336295 0.391417 Li\n0.661284 0.830652 0.218914 Ti\n0.832003 0.169849 0.716056 Ti\n0.831920 0.662254 0.716028 Ti\n0.338863 0.669446 0.501200 Mn\n0.671596 0.335816 0.996668 Mn\n0.168477 0.831431 0.214478 Sn\n0.168483 0.337066 0.214480 Sn\n0.338398 0.169195 0.714543 Sn\n0.145416 0.837868 0.605292 O\n0.033384 0.516708 0.334883 O\n0.346455 0.673231 0.099913 O\n0.989209 0.994614 0.319919 O\n0.988015 0.994023 0.815426 O\n0.145410 0.307547 0.605295 O\n0.497842 0.971391 0.328051 O\n0.497838 0.526475 0.328055 O\n0.305186 0.152596 0.097809 O\n0.689763 0.844854 0.612415 O\n0.529289 0.494973 0.827876 O\n0.529294 0.034328 0.827874 O\n0.684293 0.342156 0.604331 O\n0.833064 0.687322 0.106389 O\n0.967022 0.483510 0.820191 O\n0.833063 0.145745 0.106384 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Mn",
"Sn",
"O"
],
"chemical_system": "Li-Mn-O-Sn-Ti",
"density": 4.504173943899611,
"density_atomic": 0.08501525470923568,
"volume": 329.3526567174797,
"volume_molar": 7.083600208687937,
"formula_full": "Li4 Ti3 Mn2 Sn3 O16",
"formula_reduced": "Li4Ti3Mn2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -212.67718037,
"energy_per_atom": -7.595613584642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.34918037,
"band_gap": 1.348,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0083407,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.144000Z",
"spacegroup": 8
}
]
}