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{
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"results": [
{
"id": "mp-171",
"created_at": "2022-09-04T14:43:35.983361Z",
"structure_string": "V1 Ni3\n1.0\n-1.762204 1.762204 3.596810\n1.762204 -1.762204 3.596810\n1.762204 1.762204 -3.596810\nV Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 V\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n",
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"volume": 44.67760187058643,
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"formula_full": "V1 Ni3",
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"spacegroup": 139
},
{
"id": "mp-1199778",
"created_at": "2022-09-04T14:42:16.474632Z",
"structure_string": "Mg8 Si8 O24\n1.0\n0.000000 0.000000 -5.385009\n0.000000 -8.832554 0.000000\n-9.393232 0.000000 0.000000\nMg Si O\n8 8 24\ndirect\n0.761740 0.486968 0.997077 Mg\n0.238260 0.513032 0.497077 Mg\n0.738260 0.986968 0.497077 Mg\n0.261740 0.013032 0.997077 Mg\n0.264238 0.651054 0.001035 Mg\n0.735762 0.348946 0.501035 Mg\n0.235762 0.151054 0.501035 Mg\n0.764238 0.848946 0.001035 Mg\n0.570662 0.657831 0.708373 Si\n0.429338 0.342169 0.208373 Si\n0.929338 0.157831 0.208373 Si\n0.070662 0.842169 0.708373 Si\n0.568077 0.159609 0.789783 Si\n0.431923 0.840391 0.289783 Si\n0.931923 0.659609 0.289783 Si\n0.068077 0.340391 0.789783 Si\n0.586691 0.654865 0.881920 O\n0.413309 0.345135 0.381920 O\n0.913309 0.154865 0.381920 O\n0.086691 0.845135 0.881920 O\n0.313873 0.744789 0.650563 O\n0.686127 0.255211 0.150563 O\n0.186127 0.244789 0.150563 O\n0.813873 0.755211 0.650563 O\n0.546617 0.499457 0.624441 O\n0.453383 0.500543 0.124441 O\n0.953383 0.999457 0.124441 O\n0.046617 0.000543 0.624441 O\n0.568001 0.155031 0.616175 O\n0.431999 0.844969 0.116175 O\n0.931999 0.655031 0.116175 O\n0.068001 0.344969 0.616175 O\n0.286744 0.219812 0.845299 O\n0.713256 0.780188 0.345299 O\n0.213256 0.719812 0.345299 O\n0.786744 0.280188 0.845299 O\n0.582767 0.003904 0.877935 O\n0.417233 0.996096 0.377935 O\n0.917233 0.503904 0.377935 O\n0.082767 0.496096 0.877935 O\n",
"nsites": 40,
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"elements": [
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"Si",
"O"
],
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"density_atomic": 0.0895307469130131,
"volume": 446.77388918539316,
"volume_molar": 6.726338121417699,
"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -303.96379817,
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"energy_uncorrected": -287.47579817,
"band_gap": 4.6372,
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"updated_at": "2021-11-28T01:35:38.882000Z",
"spacegroup": 33
},
{
"id": "mp-752926",
"created_at": "2022-09-04T14:39:21.596756Z",
"structure_string": "Li1 Ti1 P2 O7\n1.0\n4.155194 3.302718 0.000000\n-4.155194 3.302718 0.000000\n0.000000 1.105920 4.476368\nLi Ti P O\n1 1 2 7\ndirect\n0.252795 0.747205 0.000000 Li\n0.874331 0.125669 0.000000 Ti\n0.745729 0.667503 0.589722 P\n0.332497 0.254271 0.410278 P\n0.926492 0.817227 0.292724 O\n0.653469 0.840323 0.801802 O\n0.868138 0.463421 0.743258 O\n0.472672 0.527328 0.500000 O\n0.536579 0.131862 0.256742 O\n0.159677 0.346531 0.198198 O\n0.182773 0.073508 0.707276 O\n",
"nsites": 11,
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"elements": [
"Li",
"Ti",
"P",
"O"
],
"chemical_system": "Li-O-P-Ti",
"density": 3.091677157264866,
"density_atomic": 0.08953113878001345,
"volume": 122.8622817702347,
"volume_molar": 6.726308681046685,
"formula_full": "Li1 Ti1 P2 O7",
"formula_reduced": "LiTiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -86.52477913999999,
"energy_per_atom": -7.865889012727272,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:27.572000Z",
"spacegroup": 5
},
{
"id": "mp-756035",
"created_at": "2022-09-04T14:44:18.341536Z",
"structure_string": "Li1 Ti4 O8\n1.0\n2.974410 0.000000 0.000000\n0.000000 5.066626 0.000000\n0.000000 0.187818 9.634808\nLi Ti O\n1 4 8\ndirect\n0.500000 0.065461 0.464889 Li\n0.000000 0.961482 0.861407 Ti\n0.000000 0.534929 0.356487 Ti\n0.500000 0.473776 0.644255 Ti\n0.500000 0.041535 0.132917 Ti\n0.000000 0.830065 0.228792 O\n0.500000 0.807865 0.964689 O\n0.500000 0.697207 0.467566 O\n0.000000 0.678393 0.726425 O\n0.500000 0.308250 0.282471 O\n0.000000 0.291016 0.532327 O\n0.000000 0.198742 0.035411 O\n0.500000 0.172279 0.771863 O\n",
"nsites": 13,
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"elements": [
"Li",
"Ti",
"O"
],
"chemical_system": "Li-O-Ti",
"density": 3.7328633453299016,
"density_atomic": 0.08953247864012354,
"volume": 145.1987055139353,
"volume_molar": 6.726208021343895,
"formula_full": "Li1 Ti4 O8",
"formula_reduced": "LiTi4O8",
"formula_anonymous": "AB4C8",
"energy": -116.20050181,
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"updated_at": "2021-11-28T01:36:26.479000Z",
"spacegroup": 6
},
{
"id": "mp-1206715",
"created_at": "2022-09-04T14:43:00.473445Z",
"structure_string": "Al1 Fe3 B1\n1.0\n3.822322 0.000000 0.000000\n0.000000 3.822322 0.000000\n0.000000 0.000000 3.822322\nAl Fe B\n1 3 1\ndirect\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 B\n",
"nsites": 5,
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"elements": [
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"Fe",
"B"
],
"chemical_system": "Al-B-Fe",
"density": 6.105405143121323,
"density_atomic": 0.08953404261334347,
"volume": 55.84468045961814,
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"formula_full": "Al1 Fe3 B1",
"formula_reduced": "AlFe3B",
"formula_anonymous": "ABC3",
"energy": -36.56791716,
"energy_per_atom": -7.313583432,
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"updated_at": "2021-11-28T01:35:57.143000Z",
"spacegroup": 221
},
{
"id": "mp-1336629",
"created_at": "2022-09-04T14:44:26.204480Z",
"structure_string": "Zn8 Fe16 Co8 O56\n1.0\n13.333047 0.000000 0.000000\n0.000000 6.954383 0.000000\n0.000000 3.108942 10.599895\nZn Fe Co O\n8 16 8 56\ndirect\n0.486173 0.941583 0.808762 Zn\n0.874099 0.680963 0.934593 Zn\n0.374099 0.319037 0.565407 Zn\n0.125901 0.319037 0.065407 Zn\n0.625901 0.680963 0.434593 Zn\n0.013827 0.941583 0.308762 Zn\n0.513827 0.058417 0.191238 Zn\n0.986173 0.058417 0.691238 Zn\n0.883495 0.162535 0.988465 Fe\n0.998520 0.589374 0.675986 Fe\n0.501480 0.589374 0.175986 Fe\n0.001480 0.410626 0.324014 Fe\n0.706371 0.525976 0.770756 Fe\n0.206371 0.474024 0.729244 Fe\n0.293629 0.474024 0.229244 Fe\n0.793629 0.525976 0.270756 Fe\n0.498520 0.410626 0.824014 Fe\n0.175254 0.123533 0.484688 Fe\n0.675254 0.876467 0.015312 Fe\n0.824746 0.876467 0.515312 Fe\n0.383495 0.837465 0.511535 Fe\n0.616505 0.162535 0.488465 Fe\n0.116505 0.837465 0.011535 Fe\n0.324746 0.123533 0.984688 Fe\n0.686715 0.358821 0.076759 Co\n0.186715 0.641179 0.423241 Co\n0.313285 0.641179 0.923241 Co\n0.813285 0.358821 0.576759 Co\n0.776719 0.018919 0.257709 Co\n0.276719 0.981081 0.242291 Co\n0.223281 0.981081 0.742291 Co\n0.723281 0.018919 0.757709 Co\n0.013356 0.248614 0.969668 O\n0.513356 0.751386 0.530332 O\n0.986644 0.751386 0.030332 O\n0.486644 0.248614 0.469668 O\n0.804287 0.985792 0.919583 O\n0.304287 0.014208 0.580417 O\n0.195713 0.014208 0.080417 O\n0.695713 0.985792 0.419583 O\n0.879609 0.001559 0.154186 O\n0.379609 0.998441 0.345814 O\n0.120391 0.998441 0.845814 O\n0.620391 0.001559 0.654186 O\n0.274997 0.378342 0.899323 O\n0.774997 0.621658 0.600677 O\n0.725003 0.621658 0.100677 O\n0.225003 0.378342 0.399323 O\n0.381056 0.971970 0.135806 O\n0.881056 0.028030 0.364194 O\n0.618944 0.028030 0.864194 O\n0.118944 0.971970 0.635806 O\n0.325700 0.936491 0.879105 O\n0.429559 0.660550 0.829285 O\n0.825700 0.063509 0.620895 O\n0.174300 0.936491 0.379105 O\n0.455127 0.244636 0.728680 O\n0.955127 0.755364 0.771320 O\n0.544873 0.755364 0.271320 O\n0.044873 0.244636 0.228680 O\n0.454848 0.225570 0.969991 O\n0.954848 0.774430 0.530009 O\n0.545152 0.774430 0.030009 O\n0.045152 0.225570 0.469991 O\n0.921349 0.565918 0.193051 O\n0.421349 0.434082 0.306949 O\n0.078651 0.434082 0.806949 O\n0.578651 0.565918 0.693051 O\n0.764516 0.287238 0.217251 O\n0.264516 0.712762 0.282749 O\n0.235484 0.712762 0.782749 O\n0.735484 0.287238 0.717251 O\n0.695110 0.397952 0.461526 O\n0.195110 0.602048 0.038474 O\n0.304890 0.602048 0.538474 O\n0.804890 0.397952 0.961526 O\n0.753296 0.751773 0.315990 O\n0.253296 0.248227 0.184010 O\n0.246704 0.248227 0.684010 O\n0.746704 0.751773 0.815990 O\n0.878249 0.424839 0.417605 O\n0.378249 0.575161 0.082395 O\n0.121751 0.575161 0.582395 O\n0.621751 0.424839 0.917605 O\n0.070441 0.660550 0.329285 O\n0.570441 0.339450 0.170715 O\n0.929559 0.339450 0.670715 O\n0.674300 0.063509 0.120895 O\n",
"nsites": 88,
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"elements": [
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"O"
],
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"density": 4.7039607108724075,
"density_atomic": 0.0895350527597359,
"volume": 982.8552872598941,
"volume_molar": 6.726014643851496,
"formula_full": "Zn8 Fe16 Co8 O56",
"formula_reduced": "ZnFe2CoO7",
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"energy": -581.51097225,
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"updated_at": "2021-11-28T01:36:32.651000Z",
"spacegroup": 14
},
{
"id": "mp-767825",
"created_at": "2022-09-04T14:44:50.053398Z",
"structure_string": "Cr22 Ni50 Mo3\n1.0\n6.150318 0.000000 0.000000\n0.115990 11.547058 0.000000\n2.001559 0.209695 11.795019\nCr Ni Mo\n22 50 3\ndirect\n0.005667 0.995703 0.002480 Cr\n0.320521 0.879173 0.040157 Cr\n0.640414 0.759420 0.080720 Cr\n0.281289 0.520823 0.160522 Cr\n0.960301 0.640523 0.121246 Cr\n0.599507 0.401225 0.201573 Cr\n0.237826 0.160835 0.279511 Cr\n0.921052 0.280178 0.241821 Cr\n0.561665 0.038775 0.320523 Cr\n0.199400 0.799172 0.399106 Cr\n0.878101 0.919357 0.359433 Cr\n0.519867 0.679642 0.440054 Cr\n0.161065 0.441090 0.518432 Cr\n0.840358 0.560581 0.479673 Cr\n0.480682 0.320592 0.559181 Cr\n0.794702 0.203186 0.597530 Cr\n0.443980 0.956097 0.680122 Cr\n0.079287 0.719913 0.759788 Cr\n0.760423 0.838709 0.719274 Cr\n0.399328 0.600417 0.799805 Cr\n0.713698 0.484110 0.838482 Cr\n0.361023 0.240440 0.920593 Cr\n0.947399 0.852152 0.161538 Ni\n0.267974 0.733038 0.200468 Ni\n0.587397 0.613240 0.240949 Ni\n0.227277 0.373993 0.319237 Ni\n0.906919 0.493831 0.281671 Ni\n0.547291 0.253395 0.360548 Ni\n0.187960 0.012240 0.435907 Ni\n0.868227 0.133204 0.399282 Ni\n0.503877 0.892936 0.479564 Ni\n0.146020 0.653655 0.558938 Ni\n0.825299 0.773204 0.519223 Ni\n0.466557 0.534068 0.599550 Ni\n0.108275 0.295853 0.676741 Ni\n0.787877 0.415833 0.638777 Ni\n0.428075 0.174573 0.720627 Ni\n0.063379 0.929928 0.801719 Ni\n0.743492 0.051532 0.758330 Ni\n0.386018 0.811909 0.840189 Ni\n0.026282 0.576383 0.920681 Ni\n0.706128 0.693487 0.879599 Ni\n0.348424 0.456043 0.961127 Ni\n0.987806 0.213132 0.044688 Ni\n0.662980 0.336295 0.002635 Ni\n0.303734 0.092298 0.082411 Ni\n0.626132 0.970931 0.122804 Ni\n0.931192 0.065646 0.201884 Ni\n0.252985 0.946239 0.239651 Ni\n0.572521 0.826165 0.280984 Ni\n0.213373 0.587283 0.359194 Ni\n0.892921 0.707008 0.320086 Ni\n0.532656 0.467333 0.399846 Ni\n0.174650 0.228390 0.476217 Ni\n0.853116 0.347825 0.438997 Ni\n0.496825 0.106753 0.517645 Ni\n0.132886 0.863258 0.598806 Ni\n0.811261 0.984262 0.557293 Ni\n0.453482 0.745383 0.639826 Ni\n0.094172 0.509686 0.717926 Ni\n0.773312 0.627552 0.679055 Ni\n0.416533 0.388144 0.757982 Ni\n0.056412 0.144762 0.841277 Ni\n0.733690 0.267961 0.796769 Ni\n0.370796 0.023788 0.879181 Ni\n0.014257 0.785595 0.961077 Ni\n0.692990 0.903333 0.919992 Ni\n0.334961 0.666833 0.000216 Ni\n0.973203 0.427841 0.083787 Ni\n0.656014 0.547931 0.040169 Ni\n0.293598 0.306741 0.120747 Ni\n0.611520 0.187125 0.164237 Ni\n0.120590 0.079045 0.638584 Mo\n0.039520 0.361186 0.880574 Mo\n0.679611 0.119814 0.960774 Mo\n",
"nsites": 75,
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"elements": [
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"Ni",
"Mo"
],
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"density": 8.655765260186092,
"density_atomic": 0.08953517771048151,
"volume": 837.6595871906117,
"volume_molar": 6.7260052573671425,
"formula_full": "Cr22 Ni50 Mo3",
"formula_reduced": "Cr22Ni50Mo3",
"formula_anonymous": "A3B22C50",
"energy": -535.6347609,
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"updated_at": "2021-11-28T01:36:41.412000Z",
"spacegroup": 1
},
{
"id": "mp-766808",
"created_at": "2022-09-04T14:47:17.620806Z",
"structure_string": "Li4 Mn8 O13 F3\n1.0\n5.992011 0.000000 0.000000\n2.993944 5.293456 0.000000\n2.478760 1.863576 9.859422\nLi Mn O F\n4 8 13 3\ndirect\n0.783222 0.836358 0.060954 Li\n0.729806 0.657745 0.443222 Li\n0.264826 0.341203 0.557478 Li\n0.231187 0.159071 0.944233 Li\n0.243427 0.260003 0.246955 Mn\n0.999913 0.994020 0.500563 Mn\n0.243862 0.745624 0.245923 Mn\n0.485117 0.511091 0.002752 Mn\n0.247797 0.751505 0.750394 Mn\n0.748548 0.248880 0.250021 Mn\n0.747944 0.251426 0.751463 Mn\n0.747985 0.750267 0.751232 Mn\n0.119977 0.650297 0.134074 O\n0.586312 0.177943 0.134347 O\n0.141578 0.098191 0.148867 O\n0.087119 0.104566 0.634527 O\n0.579415 0.619534 0.135641 O\n0.086482 0.673166 0.634929 O\n0.356224 0.401077 0.353337 O\n0.654119 0.595797 0.646208 O\n0.912055 0.317970 0.367883 O\n0.919177 0.878546 0.366669 O\n0.407037 0.398619 0.865823 O\n0.842147 0.906310 0.854713 O\n0.409530 0.830087 0.864681 O\n0.392240 0.844605 0.372598 F\n0.602924 0.136609 0.613389 F\n0.893381 0.366515 0.886838 F\n",
"nsites": 28,
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"elements": [
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"F"
],
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"density": 3.888199451879108,
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"volume": 312.7255500168345,
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"formula_full": "Li4 Mn8 O13 F3",
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