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{
"count": 146323,
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"results": [
{
"id": "mp-1173745",
"created_at": "2022-09-04T14:46:55.419645Z",
"structure_string": "Na6 Ga5 Si7 H15 O32\n1.0\n8.881514 0.000000 0.000000\n-0.142113 9.290846 0.000000\n-0.183543 -0.097224 9.341427\nNa Ga Si H O\n6 5 7 15 32\ndirect\n0.351275 0.380338 0.375967 Na\n0.348330 0.639615 0.619207 Na\n0.624987 0.655498 0.344922 Na\n0.594304 0.312970 0.665166 Na\n0.881818 0.159400 0.145174 Na\n0.026011 0.955044 0.946556 Na\n0.034548 0.260672 0.507391 Ga\n0.353592 0.966262 0.801280 Ga\n0.459066 0.004053 0.233029 Ga\n0.752455 0.497610 0.001297 Ga\n0.765630 0.996880 0.495810 Ga\n0.000994 0.501876 0.745631 Si\n0.248402 0.493338 0.996105 Si\n0.251192 0.991608 0.500920 Si\n0.481670 0.245973 0.995112 Si\n0.492895 0.737504 0.007230 Si\n0.020570 0.498151 0.250066 Si\n0.010963 0.735942 0.493559 Si\n0.171247 0.119624 0.189897 H\n0.332663 0.681824 0.315216 H\n0.321136 0.324545 0.683646 H\n0.601192 0.278796 0.268887 H\n0.582327 0.779505 0.781966 H\n0.780923 0.229258 0.396715 H\n0.722756 0.729475 0.612531 H\n0.731253 0.392877 0.280309 H\n0.721529 0.614977 0.729767 H\n0.781402 0.785022 0.096790 H\n0.767938 0.215071 0.897407 H\n0.719012 0.918816 0.256500 H\n0.740412 0.072899 0.733647 H\n0.931985 0.824586 0.183474 H\n0.922430 0.206228 0.821643 H\n0.084366 0.376932 0.357031 O\n0.045078 0.624871 0.625819 O\n0.111568 0.111738 0.102460 O\n0.203231 0.851378 0.837440 O\n0.143884 0.543025 0.130198 O\n0.141146 0.466244 0.854616 O\n0.147651 0.844914 0.457281 O\n0.137397 0.108538 0.571935 O\n0.320071 0.064673 0.355797 O\n0.389036 0.945917 0.604733 O\n0.347660 0.355032 0.043922 O\n0.373941 0.613835 0.955253 O\n0.388162 0.617289 0.377093 O\n0.364168 0.390117 0.614697 O\n0.430258 0.843399 0.126894 O\n0.436220 0.141344 0.863643 O\n0.540628 0.164400 0.142849 O\n0.541545 0.835636 0.865746 O\n0.653235 0.345433 0.341393 O\n0.650318 0.664776 0.662713 O\n0.649229 0.657964 0.067094 O\n0.633567 0.340616 0.942685 O\n0.644568 0.940344 0.333219 O\n0.678446 0.080236 0.645441 O\n0.856332 0.823344 0.528536 O\n0.865164 0.157880 0.409371 O\n0.863665 0.442249 0.164593 O\n0.857186 0.554663 0.841392 O\n0.847949 0.867956 0.130612 O\n0.853829 0.148982 0.881045 O\n0.970827 0.642626 0.343573 O\n0.947969 0.354409 0.660110 O\n",
"nsites": 65,
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"elements": [
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"Ga",
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"H",
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],
"chemical_system": "Ga-H-Na-O-Si",
"density": 2.607170428646632,
"density_atomic": 0.08432529440651573,
"volume": 770.8244656300602,
"volume_molar": 7.14155912811693,
"formula_full": "Na6 Ga5 Si7 H15 O32",
"formula_reduced": "Na6Ga5Si7H15O32",
"formula_anonymous": "A5B6C7D15E32",
"energy": -408.77388366,
"energy_per_atom": -6.288828979384616,
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"band_gap": 1.426,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.999000Z",
"spacegroup": 1
},
{
"id": "mp-1016305",
"created_at": "2022-09-04T14:39:46.057511Z",
"structure_string": "Mg7 Sn1\n1.0\n3.216483 -5.571113 0.000000\n3.216483 5.571113 0.000000\n0.000000 0.000000 5.133199\nMg Sn\n7 1\ndirect\n0.833047 0.666094 0.000000 Mg\n0.833047 0.166953 0.000000 Mg\n0.333906 0.166953 0.000000 Mg\n0.672279 0.836139 0.500000 Mg\n0.163861 0.836139 0.500000 Mg\n0.163861 0.327721 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.333333 0.666667 0.000000 Sn\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Mg-Sn",
"density": 2.607189672620202,
"density_atomic": 0.04348591999712803,
"volume": 183.9675922810958,
"volume_molar": 13.848484199938104,
"formula_full": "Mg7 Sn1",
"formula_reduced": "Mg7Sn",
"formula_anonymous": "AB7",
"energy": -15.55051533,
"energy_per_atom": -1.94381441625,
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"updated_at": "2021-11-28T01:34:23.901000Z",
"spacegroup": 187
},
{
"id": "mp-697033",
"created_at": "2022-09-04T14:44:52.086074Z",
"structure_string": "Cd2 H8 C2 N4 Cl4 O2\n1.0\n3.821389 0.000000 0.000000\n1.156674 8.214166 0.000000\n1.311388 2.456609 9.876089\nCd H C N Cl O\n2 8 2 4 4 2\ndirect\n0.268406 0.619430 0.821955 Cd\n0.731594 0.380570 0.178045 Cd\n0.901027 0.968273 0.876287 H\n0.098973 0.031727 0.123713 H\n0.889491 0.182876 0.801298 H\n0.110509 0.817124 0.198702 H\n0.169692 0.278097 0.591323 H\n0.830308 0.721903 0.408677 H\n0.402846 0.139158 0.500480 H\n0.597154 0.860842 0.499520 H\n0.189369 0.029060 0.691114 C\n0.810631 0.970940 0.308886 C\n0.998793 0.063074 0.803427 N\n0.001207 0.936926 0.196573 N\n0.281412 0.159551 0.590239 N\n0.718588 0.840449 0.409761 N\n0.686181 0.693292 0.987356 Cl\n0.313819 0.306708 0.012644 Cl\n0.852566 0.512344 0.690071 Cl\n0.147434 0.487656 0.309929 Cl\n0.292637 0.879383 0.679957 O\n0.707363 0.120617 0.320043 O\n",
"nsites": 22,
"nelements": 6,
"elements": [
"Cd",
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cd-Cl-H-N-O",
"density": 2.607236628444482,
"density_atomic": 0.07096643049705467,
"volume": 310.00572870736494,
"volume_molar": 8.485900612191475,
"formula_full": "Cd2 H8 C2 N4 Cl4 O2",
"formula_reduced": "CdH4CN2Cl2O",
"formula_anonymous": "ABCD2E2F4",
"energy": -118.62390052,
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"updated_at": "2021-11-28T01:36:44.807000Z",
"spacegroup": 2
},
{
"id": "mp-1094976",
"created_at": "2022-09-04T14:46:12.261212Z",
"structure_string": "Sr3 Mg1\n1.0\n4.218553 0.000000 0.000000\n0.000000 6.361669 0.000000\n0.000000 0.000000 6.814877\nSr Mg\n3 1\ndirect\n0.000000 0.000000 0.004413 Sr\n0.500000 0.000000 0.484376 Sr\n0.500000 0.500000 0.841764 Sr\n0.000000 0.500000 0.336113 Mg\n",
"nsites": 4,
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"elements": [
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"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.607281983010779,
"density_atomic": 0.021870937068415603,
"volume": 182.89111195772702,
"volume_molar": 27.534900499058782,
"formula_full": "Sr3 Mg1",
"formula_reduced": "Sr3Mg",
"formula_anonymous": "AB3",
"energy": -6.39101087,
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"energy_above_hull": null,
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"energy_uncorrected": -6.39101087,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:22.628000Z",
"spacegroup": 25
},
{
"id": "mp-1177429",
"created_at": "2022-09-04T14:47:06.715381Z",
"structure_string": "Li16 Fe12 Si12 O48\n1.0\n8.797010 0.000000 0.000000\n0.000000 8.926548 0.000000\n0.000000 8.904918 15.297550\nLi Fe Si O\n16 12 12 48\ndirect\n0.941547 0.880254 0.096559 Li\n0.437600 0.574686 0.317233 Li\n0.067375 0.304063 0.538300 Li\n0.701568 0.995398 0.751734 Li\n0.201568 0.004602 0.748266 Li\n0.567375 0.695937 0.961700 Li\n0.937600 0.425314 0.182767 Li\n0.441547 0.119746 0.403441 Li\n0.558453 0.880254 0.596559 Li\n0.062400 0.574686 0.817233 Li\n0.432625 0.304063 0.038300 Li\n0.798432 0.995398 0.251734 Li\n0.298432 0.004602 0.248266 Li\n0.932625 0.695937 0.461700 Li\n0.562400 0.425314 0.682767 Li\n0.058453 0.119746 0.903441 Li\n0.359752 0.033111 0.909524 Fe\n0.146217 0.648488 0.269228 Fe\n0.366957 0.331698 0.572274 Fe\n0.866957 0.668302 0.927726 Fe\n0.646217 0.351512 0.230772 Fe\n0.859752 0.966889 0.590476 Fe\n0.140248 0.033111 0.409524 Fe\n0.353783 0.648488 0.769228 Fe\n0.133043 0.331698 0.072274 Fe\n0.633043 0.668302 0.427726 Fe\n0.853783 0.351512 0.730772 Fe\n0.640248 0.966889 0.090476 Fe\n0.726433 0.032325 0.908347 Si\n0.783242 0.648612 0.265303 Si\n0.732324 0.315605 0.573708 Si\n0.232324 0.684395 0.926292 Si\n0.283242 0.351388 0.234697 Si\n0.226433 0.967675 0.591653 Si\n0.773567 0.032325 0.408347 Si\n0.716758 0.648612 0.765303 Si\n0.767676 0.315605 0.073708 Si\n0.267676 0.684395 0.426292 Si\n0.216758 0.351388 0.734697 Si\n0.273567 0.967675 0.091653 Si\n0.556983 0.121274 0.896098 O\n0.777431 0.944618 0.012246 O\n0.141219 0.820866 0.148530 O\n0.212277 0.482642 0.479813 O\n0.219094 0.139488 0.811353 O\n0.640857 0.607003 0.330491 O\n0.717993 0.254062 0.681183 O\n0.949969 0.614557 0.313000 O\n0.568158 0.278328 0.545213 O\n0.718946 0.886608 0.878163 O\n0.870496 0.196535 0.567168 O\n0.776003 0.538648 0.212763 O\n0.370496 0.803465 0.932832 O\n0.218946 0.113392 0.621837 O\n0.276003 0.461352 0.287237 O\n0.068158 0.721672 0.954787 O\n0.449969 0.385443 0.187000 O\n0.217993 0.745938 0.818817 O\n0.719094 0.860512 0.688647 O\n0.140857 0.392997 0.169509 O\n0.712277 0.517358 0.020187 O\n0.641219 0.179134 0.351470 O\n0.277431 0.055382 0.487754 O\n0.056983 0.878726 0.603902 O\n0.943017 0.121274 0.396098 O\n0.722569 0.944618 0.512246 O\n0.358781 0.820866 0.648530 O\n0.287723 0.482642 0.979813 O\n0.859143 0.607003 0.830491 O\n0.280906 0.139488 0.311353 O\n0.782007 0.254062 0.181183 O\n0.550031 0.614557 0.813000 O\n0.931842 0.278328 0.045213 O\n0.723997 0.538648 0.712763 O\n0.781054 0.886608 0.378163 O\n0.629504 0.196535 0.067168 O\n0.223997 0.461352 0.787237 O\n0.129504 0.803465 0.432832 O\n0.281054 0.113392 0.121837 O\n0.431842 0.721672 0.454787 O\n0.050031 0.385443 0.687000 O\n0.282007 0.745938 0.318817 O\n0.359143 0.392997 0.669509 O\n0.780906 0.860512 0.188647 O\n0.787723 0.517358 0.520187 O\n0.858781 0.179134 0.851470 O\n0.222569 0.055382 0.987754 O\n0.443017 0.878726 0.103902 O\n",
"nsites": 88,
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"elements": [
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"O"
],
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"density": 2.6073225494034933,
"density_atomic": 0.07325582446218831,
"volume": 1201.2696689451914,
"volume_molar": 8.220698905802891,
"formula_full": "Li16 Fe12 Si12 O48",
"formula_reduced": "Li4Fe3(SiO4)3",
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"energy": -652.15541679,
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"spacegroup": 14
},
{
"id": "mp-1194249",
"created_at": "2022-09-04T14:45:57.152766Z",
"structure_string": "Ca6 Si4 O20\n1.0\n0.000000 5.593344 0.000000\n-5.636282 2.796672 5.510273\n6.073729 2.796672 7.653524\nCa Si O\n6 4 20\ndirect\n0.381638 0.418990 0.800347 Ca\n0.899026 0.918990 0.300347 Ca\n0.083814 0.101349 0.698746 Ca\n0.616091 0.601349 0.198746 Ca\n0.948578 0.523046 0.521129 Ca\n0.507248 0.023046 0.021129 Ca\n0.558428 0.265777 0.513749 Si\n0.162046 0.765777 0.013749 Si\n0.408737 0.754922 0.491218 Si\n0.845122 0.254922 0.991218 Si\n0.217241 0.880700 0.864327 O\n0.537731 0.380700 0.364327 O\n0.468505 0.639367 0.634764 O\n0.757364 0.139367 0.134764 O\n0.290412 0.962496 0.503391 O\n0.743701 0.462496 0.003391 O\n0.655766 0.060014 0.495430 O\n0.288791 0.560014 0.995430 O\n0.720071 0.210459 0.877801 O\n0.691670 0.710459 0.377801 O\n0.161955 0.213575 0.932474 O\n0.191995 0.713575 0.432474 O\n0.270136 0.321389 0.621369 O\n0.287105 0.821389 0.121369 O\n0.770299 0.297876 0.581398 O\n0.850427 0.797876 0.081398 O\n0.824251 0.700869 0.747003 O\n0.227877 0.200869 0.247003 O\n0.718738 0.850972 0.773053 O\n0.157237 0.350972 0.273053 O\n",
"nsites": 30,
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"elements": [
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],
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"density": 2.6073738334750836,
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"volume": 428.4799320246852,
"volume_molar": 8.60122154495962,
"formula_full": "Ca6 Si4 O20",
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"spacegroup": 9
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{
"id": "mp-690607",
"created_at": "2022-09-04T14:46:19.918133Z",
"structure_string": "K2 Ba1 Ni1 N6 O12\n1.0\n7.624416 0.000000 0.000000\n-3.588791 6.936892 0.000000\n-3.563528 -2.499302 6.625608\nK Ba Ni N O\n2 1 1 6 12\ndirect\n0.484822 0.742216 0.236271 K\n0.507663 0.253702 0.759397 K\n0.007949 0.500075 0.507478 Ba\n0.991308 0.992350 0.997906 Ni\n0.613838 0.799726 0.802465 N\n0.028766 0.803256 0.836320 N\n0.996272 0.807925 0.198776 N\n0.000618 0.183633 0.806688 N\n0.990688 0.188944 0.188087 N\n0.394185 0.202847 0.206245 N\n0.148217 0.872642 0.759224 O\n0.497738 0.821731 0.642985 O\n0.497223 0.651675 0.841811 O\n0.941371 0.615633 0.818887 O\n0.205931 0.329084 0.868022 O\n0.200742 0.857467 0.327299 O\n0.835100 0.171274 0.650962 O\n0.830729 0.668047 0.206213 O\n0.494329 0.364957 0.349837 O\n0.002955 0.160941 0.346857 O\n0.001936 0.350339 0.161874 O\n0.527302 0.163067 0.184886 O\n",
"nsites": 22,
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{
"id": "mp-1214731",
"created_at": "2022-09-04T14:39:24.911319Z",
"structure_string": "Ba2 Cu1 Se2 F1\n1.0\n4.638152 0.000000 0.000000\n0.000000 4.638152 0.000000\n0.000000 0.000000 15.249345\nBa Cu Se F\n2 1 2 1\ndirect\n0.500000 0.500000 0.164050 Ba\n0.500000 0.500000 0.835950 Ba\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.644550 Se\n0.500000 0.500000 0.355450 Se\n0.500000 0.500000 0.000000 F\n",
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{
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