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{
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"results": [
{
"id": "mp-1196867",
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"structure_string": "La8 N24\n1.0\n10.234643 0.000000 0.000000\n0.000000 7.400594 0.000000\n0.000000 3.607477 7.928864\nLa N\n8 24\ndirect\n0.338752 0.415109 0.068095 La\n0.838752 0.584891 0.431905 La\n0.661248 0.584891 0.931905 La\n0.161248 0.415109 0.568095 La\n0.562274 0.989538 0.287560 La\n0.062274 0.010462 0.212440 La\n0.437726 0.010462 0.712440 La\n0.937726 0.989538 0.787560 La\n0.851248 0.890732 0.096328 N\n0.351248 0.109268 0.403672 N\n0.148752 0.109268 0.903672 N\n0.648752 0.890732 0.596328 N\n0.521989 0.592585 0.308747 N\n0.021989 0.407415 0.191253 N\n0.478011 0.407415 0.691253 N\n0.978011 0.592585 0.808747 N\n0.042718 0.710008 0.416368 N\n0.542718 0.289992 0.083632 N\n0.957282 0.289992 0.583632 N\n0.457282 0.710008 0.916368 N\n0.086330 0.540038 0.167142 N\n0.586330 0.459962 0.332858 N\n0.913670 0.459962 0.832858 N\n0.413670 0.540038 0.667142 N\n0.810232 0.956961 0.205566 N\n0.310232 0.043039 0.294434 N\n0.189768 0.043039 0.794434 N\n0.689768 0.956961 0.705566 N\n0.801310 0.739585 0.075925 N\n0.301310 0.260415 0.424075 N\n0.198690 0.260415 0.924075 N\n0.698690 0.739585 0.575925 N\n",
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},
{
"id": "mp-559346",
"created_at": "2022-09-04T14:41:47.825271Z",
"structure_string": "K6 Nb6 Si4 O26\n1.0\n4.623291 -8.007775 0.000000\n4.623291 8.007775 0.000000\n0.000000 0.000000 7.966456\nK Nb Si O\n6 6 4 26\ndirect\n0.383831 0.967716 0.250000 K\n0.616169 0.583885 0.750000 K\n0.032284 0.416115 0.250000 K\n0.583885 0.616169 0.250000 K\n0.416115 0.032284 0.750000 K\n0.967716 0.383831 0.750000 K\n0.761800 0.000000 0.500000 Nb\n0.761800 0.000000 0.000000 Nb\n0.238200 0.238200 0.000000 Nb\n0.238200 0.238200 0.500000 Nb\n0.000000 0.761800 0.500000 Nb\n0.000000 0.761800 0.000000 Nb\n0.333333 0.666667 0.955315 Si\n0.666667 0.333333 0.044685 Si\n0.666667 0.333333 0.455315 Si\n0.333333 0.666667 0.544685 Si\n0.488354 0.307437 0.980284 O\n0.988798 0.743080 0.250000 O\n0.011202 0.754281 0.750000 O\n0.743080 0.988798 0.750000 O\n0.754281 0.011202 0.250000 O\n0.511646 0.819083 0.480284 O\n0.180917 0.692563 0.019716 O\n0.245719 0.256920 0.750000 O\n0.819083 0.511646 0.980284 O\n0.692563 0.180917 0.519716 O\n0.824761 0.824761 0.500000 O\n0.824761 0.824761 0.000000 O\n0.692563 0.180917 0.980284 O\n0.256920 0.245719 0.250000 O\n0.819083 0.511646 0.519716 O\n0.307437 0.488354 0.019716 O\n0.511646 0.819083 0.019716 O\n0.307437 0.488354 0.480284 O\n0.175239 0.000000 0.500000 O\n0.180917 0.692563 0.480284 O\n0.666667 0.333333 0.250000 O\n0.000000 0.175239 0.500000 O\n0.488354 0.307437 0.519716 O\n0.000000 0.175239 0.000000 O\n0.175239 0.000000 0.000000 O\n0.333333 0.666667 0.750000 O\n",
"nsites": 42,
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"elements": [
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"Nb",
"Si",
"O"
],
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"density": 3.7169044051624742,
"density_atomic": 0.07120181120888754,
"volume": 589.8726350764163,
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"formula_full": "K6 Nb6 Si4 O26",
"formula_reduced": "K3Nb3Si2O13",
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"energy": -343.22382706,
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"updated_at": "2021-11-28T01:35:28Z",
"spacegroup": 190
},
{
"id": "mp-1290626",
"created_at": "2022-09-04T14:41:47.833099Z",
"structure_string": "Li4 Mn2 V6 O16\n1.0\n-0.000102 -3.439027 4.872069\n8.964590 5.131685 -0.019632\n-3.003793 5.159600 0.000764\nLi Mn V O\n4 2 6 16\ndirect\n0.128002 0.190028 0.061234 Li\n0.123688 0.691315 0.561575 Li\n0.876318 0.308691 0.438421 Li\n0.872002 0.809977 0.938761 Li\n0.492239 0.750652 0.250177 Mn\n0.507738 0.249355 0.749875 Mn\n0.499983 0.999978 0.000014 V\n0.500003 0.999942 0.499941 V\n0.000022 0.500023 0.000041 V\n0.499978 0.500017 0.499993 V\n0.500016 0.499999 0.999982 V\n0.999961 0.999978 0.500016 V\n0.248381 0.395826 0.122941 O\n0.269841 0.895788 0.622171 O\n0.730165 0.104220 0.377825 O\n0.751622 0.604178 0.877054 O\n0.705740 0.624097 0.353313 O\n0.717059 0.122096 0.851935 O\n0.256365 0.623091 0.349346 O\n0.268157 0.124284 0.849823 O\n0.257914 0.624954 0.911369 O\n0.278720 0.125084 0.410354 O\n0.721282 0.874926 0.589640 O\n0.742090 0.375052 0.088624 O\n0.731853 0.875724 0.150175 O\n0.743641 0.376913 0.650643 O\n0.282955 0.877912 0.148068 O\n0.294267 0.375908 0.646686 O\n",
"nsites": 28,
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"elements": [
"Li",
"Mn",
"V",
"O"
],
"chemical_system": "Li-Mn-O-V",
"density": 3.8670897182901833,
"density_atomic": 0.09324861529228083,
"volume": 300.2725553857941,
"volume_molar": 6.458155696064815,
"formula_full": "Li4 Mn2 V6 O16",
"formula_reduced": "Li2MnV3O8",
"formula_anonymous": "AB2C3D8",
"energy": -226.76629637,
"energy_per_atom": -8.098796298928571,
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"updated_at": "2021-11-28T01:35:23.552000Z",
"spacegroup": 15
},
{
"id": "mp-1204632",
"created_at": "2022-09-04T14:41:47.872755Z",
"structure_string": "Cd2 H16 C8 Br4 N16\n1.0\n4.097490 0.000000 -0.476113\n0.000000 8.843562 0.000000\n-0.772989 0.000000 17.911046\nCd H C Br N\n2 16 8 4 16\ndirect\n0.000000 0.500000 0.500000 Cd\n0.500000 0.000000 0.000000 Cd\n0.725153 0.695028 0.850226 H\n0.225153 0.804972 0.350226 H\n0.274847 0.304972 0.149774 H\n0.774847 0.195028 0.649774 H\n0.459466 0.717031 0.765007 H\n0.959466 0.782969 0.265007 H\n0.540534 0.282969 0.234993 H\n0.040534 0.217031 0.734993 H\n0.767992 0.461633 0.910137 H\n0.267992 0.038367 0.410137 H\n0.232008 0.538367 0.089863 H\n0.732008 0.961633 0.589863 H\n0.558636 0.304430 0.867261 H\n0.058636 0.195570 0.367261 H\n0.441364 0.695570 0.132739 H\n0.941364 0.804430 0.632739 H\n0.190580 0.506962 0.686872 C\n0.690580 0.993038 0.186872 C\n0.809420 0.493038 0.313128 C\n0.309420 0.006962 0.813128 C\n0.499827 0.501317 0.805676 C\n0.999827 0.998683 0.305676 C\n0.500173 0.498683 0.194324 C\n0.000173 0.001317 0.694324 C\n0.473548 0.719384 0.473133 Br\n0.973548 0.780616 0.973133 Br\n0.526452 0.280616 0.526867 Br\n0.026452 0.219384 0.026867 Br\n0.076165 0.560752 0.628056 N\n0.576165 0.939248 0.128056 N\n0.923835 0.439248 0.371944 N\n0.423835 0.060752 0.871944 N\n0.292290 0.435689 0.749069 N\n0.792290 0.064311 0.249069 N\n0.707710 0.564311 0.250931 N\n0.207710 0.935689 0.750931 N\n0.593124 0.646123 0.803026 N\n0.093124 0.853877 0.303026 N\n0.406876 0.353877 0.196974 N\n0.906876 0.146123 0.696974 N\n0.615894 0.416473 0.865697 N\n0.115894 0.083527 0.365697 N\n0.384106 0.583527 0.134303 N\n0.884106 0.916473 0.634303 N\n",
"nsites": 46,
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"elements": [
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"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Cd-H-N",
"density": 2.2647635770544516,
"density_atomic": 0.07123199181257225,
"volume": 645.7772530218806,
"volume_molar": 8.454264168051957,
"formula_full": "Cd2 H16 C8 Br4 N16",
"formula_reduced": "CdH8C4(BrN4)2",
"formula_anonymous": "AB2C4D8E8",
"energy": -287.74319202,
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"updated_at": "2021-11-28T01:35:28.033000Z",
"spacegroup": 14
},
{
"id": "mp-559569",
"created_at": "2022-09-04T14:41:47.884390Z",
"structure_string": "Y18 Si18 N18 O36\n1.0\n3.544245 -6.138813 0.000000\n3.544245 6.138813 0.000000\n0.000000 0.000000 27.549127\nY Si N O\n18 18 18 36\ndirect\n0.988609 0.977219 0.250000 Y\n0.022781 0.011391 0.583333 Y\n0.011391 0.022781 0.750000 Y\n0.988609 0.011391 0.916667 Y\n0.341436 0.658564 0.916667 Y\n0.658564 0.317129 0.750000 Y\n0.658564 0.341436 0.416667 Y\n0.660895 0.339105 0.916667 Y\n0.682871 0.341436 0.083333 Y\n0.321790 0.660895 0.083333 Y\n0.317129 0.658564 0.583333 Y\n0.660895 0.321790 0.250000 Y\n0.678210 0.339105 0.583333 Y\n0.339105 0.678210 0.750000 Y\n0.339105 0.660895 0.416667 Y\n0.977219 0.988609 0.083333 Y\n0.011391 0.988609 0.416667 Y\n0.341436 0.682871 0.250000 Y\n0.328444 0.245620 0.001892 Si\n0.426805 0.426805 0.666667 Si\n0.754380 0.082824 0.335225 Si\n0.671556 0.754380 0.501892 Si\n0.245620 0.917176 0.835225 Si\n0.917176 0.245620 0.498108 Si\n0.082824 0.328444 0.168559 Si\n0.573195 0.000000 0.000000 Si\n0.000000 0.426805 0.833333 Si\n0.082824 0.754380 0.998108 Si\n0.000000 0.573195 0.333333 Si\n0.754380 0.671556 0.831441 Si\n0.671556 0.917176 0.664775 Si\n0.426805 0.000000 0.500000 Si\n0.917176 0.671556 0.668559 Si\n0.245620 0.328444 0.331441 Si\n0.573195 0.573195 0.166667 Si\n0.328444 0.082824 0.164775 Si\n0.434293 0.762585 0.501254 N\n0.671708 0.434293 0.667920 N\n0.908984 0.000000 0.500000 N\n0.091016 0.000000 0.000000 N\n0.000000 0.908984 0.833333 N\n0.565707 0.237415 0.001254 N\n0.328292 0.565707 0.167920 N\n0.237415 0.671708 0.834587 N\n0.434293 0.671708 0.665413 N\n0.908984 0.908984 0.666667 N\n0.671708 0.237415 0.498746 N\n0.091016 0.091016 0.166667 N\n0.565707 0.328292 0.165413 N\n0.000000 0.091016 0.333333 N\n0.328292 0.762585 0.998746 N\n0.762585 0.328292 0.334587 N\n0.762585 0.434293 0.832080 N\n0.237415 0.565707 0.332080 N\n0.030619 0.363855 0.550427 O\n0.030619 0.666764 0.616240 O\n0.001824 0.311408 0.781378 O\n0.690417 0.688592 0.218622 O\n0.969381 0.636145 0.050427 O\n0.363855 0.030619 0.782906 O\n0.688592 0.690417 0.114711 O\n0.001824 0.690417 0.385289 O\n0.641714 0.966091 0.387618 O\n0.309583 0.998176 0.448044 O\n0.358286 0.324378 0.279048 O\n0.636145 0.666764 0.883760 O\n0.033909 0.358286 0.445715 O\n0.969381 0.333236 0.116240 O\n0.998176 0.688592 0.281378 O\n0.311408 0.001824 0.551956 O\n0.688592 0.998176 0.051956 O\n0.309583 0.311408 0.718622 O\n0.033909 0.675622 0.720952 O\n0.333236 0.363855 0.949573 O\n0.666764 0.030619 0.717094 O\n0.636145 0.969381 0.282906 O\n0.690417 0.001824 0.948044 O\n0.998176 0.309583 0.885289 O\n0.675622 0.641714 0.554285 O\n0.358286 0.033909 0.887618 O\n0.363855 0.333236 0.383760 O\n0.641714 0.675622 0.779048 O\n0.311408 0.309583 0.614711 O\n0.333236 0.969381 0.217094 O\n0.966091 0.324378 0.220952 O\n0.966091 0.641714 0.945715 O\n0.675622 0.033909 0.612382 O\n0.324378 0.358286 0.054285 O\n0.324378 0.966091 0.112382 O\n0.666764 0.636145 0.449573 O\n",
"nsites": 90,
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"elements": [
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"N",
"O"
],
"chemical_system": "N-O-Si-Y",
"density": 4.064010654053243,
"density_atomic": 0.07507520610768247,
"volume": 1198.7979076728805,
"volume_molar": 8.021477491999523,
"formula_full": "Y18 Si18 N18 O36",
"formula_reduced": "YSiNO2",
"formula_anonymous": "ABCD2",
"energy": -808.5605705400001,
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"total_magnetization": 7.59e-05,
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"updated_at": "2021-11-28T01:35:26.432000Z",
"spacegroup": 178
},
{
"id": "mp-1175607",
"created_at": "2022-09-04T14:41:47.894022Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.103260 0.000000 0.000000\n0.060874 5.888992 0.000000\n1.873196 0.237712 9.534173\nLi Mn Co O\n9 2 5 16\ndirect\n0.492188 0.260782 0.001919 Li\n0.244730 0.498791 0.245408 Li\n0.507812 0.739218 0.998081 Li\n0.247244 0.992149 0.243890 Li\n0.752756 0.007851 0.756110 Li\n0.755270 0.501209 0.754592 Li\n0.000426 0.750392 0.498244 Li\n0.999574 0.249608 0.501756 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.751870 0.254618 0.241914 Co\n0.248130 0.745382 0.758086 Co\n0.751217 0.741916 0.244807 Co\n0.500000 0.000000 0.500000 Co\n0.248783 0.258084 0.755193 Co\n0.351165 0.000479 0.879789 O\n0.109608 0.227770 0.120637 O\n0.377497 0.512713 0.863264 O\n0.093906 0.762260 0.126476 O\n0.611264 0.747381 0.607553 O\n0.606733 0.270422 0.625926 O\n0.849657 0.494204 0.376946 O\n0.837602 0.005696 0.374388 O\n0.622503 0.487287 0.136736 O\n0.393267 0.729578 0.374074 O\n0.648835 0.999521 0.120211 O\n0.388736 0.252619 0.392447 O\n0.906094 0.237740 0.873524 O\n0.890392 0.772230 0.879363 O\n0.162398 0.994304 0.625612 O\n0.150343 0.505796 0.623054 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.190024738528024,
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"volume": 286.53104760982853,
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"formula_full": "Li9 Mn2 Co5 O16",
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"energy": -208.76020943,
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"spacegroup": 2
},
{
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