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{
"id": "mp-1013878",
"created_at": "2022-09-04T14:44:11.223550Z",
"structure_string": "Li2 V6 P6 O26\n1.0\n6.351889 0.000000 0.000000\n0.000000 7.420854 0.000000\n0.000000 1.737294 10.587668\nLi V P O\n2 6 6 26\ndirect\n0.750000 0.390320 0.132559 Li\n0.250000 0.609680 0.867441 Li\n0.250000 0.641440 0.198963 V\n0.750000 0.358560 0.801037 V\n0.250000 0.227853 0.447621 V\n0.500000 0.000000 0.000000 V\n0.750000 0.772147 0.552379 V\n0.000000 0.000000 0.000000 V\n0.250000 0.778508 0.477078 P\n0.750000 0.221492 0.522922 P\n0.250000 0.262677 0.770990 P\n0.750000 0.737323 0.229010 P\n0.750000 0.693977 0.876818 P\n0.250000 0.306023 0.123182 P\n0.750000 0.650617 0.740048 O\n0.553589 0.273269 0.441307 O\n0.250000 0.202730 0.642988 O\n0.545761 0.794757 0.902674 O\n0.750000 0.342720 0.629549 O\n0.750000 0.138939 0.904254 O\n0.250000 0.657280 0.370451 O\n0.045761 0.205243 0.097326 O\n0.250000 0.980568 0.413309 O\n0.750000 0.019432 0.586691 O\n0.059892 0.382329 0.797851 O\n0.250000 0.861061 0.095746 O\n0.559892 0.617671 0.202149 O\n0.750000 0.495433 0.951696 O\n0.750000 0.797270 0.357012 O\n0.454239 0.205243 0.097326 O\n0.946411 0.273269 0.441307 O\n0.446411 0.726731 0.558693 O\n0.440108 0.382329 0.797851 O\n0.250000 0.349383 0.259952 O\n0.750000 0.910921 0.120450 O\n0.250000 0.089079 0.879550 O\n0.940108 0.617671 0.202149 O\n0.954239 0.794757 0.902674 O\n0.053589 0.726731 0.558693 O\n0.250000 0.504567 0.048304 O\n",
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{
"id": "mp-1264957",
"created_at": "2022-09-04T14:44:55.034325Z",
"structure_string": "Al2 Co6 Se4 Cl2 O16\n1.0\n5.873356 0.000000 0.000000\n0.191122 8.184843 0.000000\n1.582544 1.031755 9.584895\nAl Co Se Cl O\n2 6 4 2 16\ndirect\n0.298105 0.861192 0.769373 Al\n0.701895 0.138808 0.230627 Al\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.802243 0.767379 0.245886 Co\n0.197757 0.232621 0.754114 Co\n0.000000 0.000000 0.500000 Co\n0.787511 0.650115 0.917149 Se\n0.212489 0.349885 0.082851 Se\n0.710506 0.629208 0.579726 Se\n0.289494 0.370792 0.420274 Se\n0.206199 0.830132 0.194964 Cl\n0.793801 0.169868 0.805036 Cl\n0.288705 0.036870 0.870000 O\n0.233463 0.387832 0.908129 O\n0.691285 0.614115 0.408854 O\n0.553582 0.785374 0.894590 O\n0.529434 0.229705 0.379252 O\n0.065701 0.242409 0.419802 O\n0.711295 0.963130 0.130000 O\n0.027465 0.788638 0.882503 O\n0.934299 0.757591 0.580198 O\n0.972535 0.211362 0.117497 O\n0.221500 0.015770 0.627937 O\n0.778500 0.984230 0.372063 O\n0.446418 0.214626 0.105410 O\n0.470566 0.770295 0.620748 O\n0.766537 0.612168 0.091871 O\n0.308715 0.385885 0.591146 O\n",
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"volume_molar": 9.249402654419107,
"formula_full": "Al2 Co6 Se4 Cl2 O16",
"formula_reduced": "AlCo3Se2ClO8",
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"spacegroup": 2
},
{
"id": "mp-1518143",
"created_at": "2022-09-04T14:40:17.182325Z",
"structure_string": "Sr1 Tb1 Eu1 Fe1 O6\n1.0\n0.000000 -4.094293 -4.094293\n4.094293 0.000000 -4.094293\n4.094293 -4.094293 0.000000\nSr Tb Eu Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Tb\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Fe\n0.766511 0.233489 0.233489 O\n0.233489 0.766511 0.766511 O\n0.766511 0.233489 0.766511 O\n0.233489 0.766511 0.233489 O\n0.766511 0.766511 0.233489 O\n0.233489 0.233489 0.766511 O\n",
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"formula_full": "Sr1 Tb1 Eu1 Fe1 O6",
"formula_reduced": "SrTbEuFeO6",
"formula_anonymous": "ABCDE6",
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{
"id": "mp-757281",
"created_at": "2022-09-04T14:45:29.704487Z",
"structure_string": "Li5 V3 Co2 O10\n1.0\n5.094263 0.122162 0.017731\n-1.106582 5.109233 -0.091065\n-1.699184 -2.645957 7.268663\nLi V Co O\n5 3 2 10\ndirect\n0.193835 0.925807 0.421728 Li\n0.381580 0.284342 0.773868 Li\n0.500000 0.500000 0.500000 Li\n0.618420 0.715658 0.226132 Li\n0.806165 0.074193 0.578272 Li\n0.000000 0.500000 0.000000 V\n0.683565 0.891532 0.881823 V\n0.316435 0.108468 0.118177 V\n0.088316 0.677296 0.680477 Co\n0.911684 0.322704 0.319523 Co\n0.050510 0.101008 0.871910 O\n0.346566 0.731545 0.958374 O\n0.145073 0.303939 0.550354 O\n0.247450 0.471807 0.223006 O\n0.481273 0.905672 0.671857 O\n0.518727 0.094328 0.328143 O\n0.752550 0.528192 0.776994 O\n0.854927 0.696061 0.449646 O\n0.653434 0.268455 0.041626 O\n0.949490 0.898992 0.128090 O\n",
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"formula_full": "Li5 V3 Co2 O10",
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},
{
"id": "mp-1045538",
"created_at": "2022-09-04T14:39:41.746062Z",
"structure_string": "Al2 V4 O8\n1.0\n-2.953143 3.025407 4.164573\n2.953143 -3.025407 4.164573\n2.953143 3.025407 -4.164573\nAl V O\n2 4 8\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.500000 0.500000 V\n0.232827 0.258194 0.525367 O\n0.774464 0.746486 0.027978 O\n0.232827 0.707459 0.974633 O\n0.781492 0.253514 0.527978 O\n0.767173 0.292541 0.025367 O\n0.225536 0.253514 0.972022 O\n0.218508 0.746486 0.472022 O\n0.767173 0.741806 0.474633 O\n",
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"volume": 148.83283528315548,
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"formula_full": "Al2 V4 O8",
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"spacegroup": 74
},
{
"id": "mp-760191",
"created_at": "2022-09-04T14:39:31.789002Z",
"structure_string": "Li2 Mn2 V2 P4 H4 O20\n1.0\n-5.337768 -0.020667 0.109248\n-1.052526 9.235888 -4.784349\n2.684513 -5.056460 -4.706676\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.589789 0.032563 0.184640 Li\n0.410211 0.467437 0.315360 Li\n0.994526 0.997400 0.991545 Mn\n0.005474 0.502600 0.508455 Mn\n0.000000 0.750000 0.250000 V\n0.000000 0.250000 0.750000 V\n0.645911 0.275674 0.050939 P\n0.646598 0.777185 0.545303 P\n0.354089 0.224326 0.449061 P\n0.353402 0.722815 0.954697 P\n0.938633 0.496068 0.153608 H\n0.966620 0.992741 0.652855 H\n0.061367 0.003932 0.346392 H\n0.033380 0.507259 0.847145 H\n0.951559 0.935638 0.212722 O\n0.656982 0.685718 0.043329 O\n0.814978 0.834798 0.454089 O\n0.973372 0.429246 0.714221 O\n0.746771 0.359720 0.285522 O\n0.753961 0.849006 0.780851 O\n0.657909 0.622833 0.487360 O\n0.342091 0.877167 0.012640 O\n0.655044 0.183071 0.527065 O\n0.810101 0.326245 0.950409 O\n0.185022 0.665202 0.045911 O\n0.343018 0.814282 0.456671 O\n0.663925 0.123574 0.015251 O\n0.336075 0.376426 0.484749 O\n0.253229 0.140280 0.214478 O\n0.246039 0.650994 0.719149 O\n0.048441 0.564362 0.287278 O\n0.189899 0.173755 0.549591 O\n0.344956 0.316929 0.972935 O\n0.026628 0.070754 0.785779 O\n",
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"formula_full": "Li2 Mn2 V2 P4 H4 O20",
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{
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"created_at": "2022-09-04T14:39:32.274579Z",
"structure_string": "U4 Co2 Se4 S6\n1.0\n0.000000 6.236889 0.000000\n-0.149400 0.000000 7.133273\n7.313216 3.118445 -0.804044\nU Co Se S\n4 2 4 6\ndirect\n0.676505 0.582250 0.195531 U\n0.872036 0.917750 0.804469 U\n0.323495 0.417750 0.804469 U\n0.127964 0.082250 0.195531 U\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.301944 0.692512 0.561632 Se\n0.863576 0.807488 0.438368 Se\n0.698056 0.307488 0.438368 Se\n0.136424 0.192512 0.561632 Se\n0.084017 0.750000 0.000000 S\n0.915983 0.250000 0.000000 S\n0.529482 0.925110 0.180063 S\n0.709544 0.574890 0.819937 S\n0.470518 0.074890 0.819937 S\n0.290456 0.425110 0.180063 S\n",
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"formula_full": "U4 Co2 Se4 S6",
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{
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"created_at": "2022-09-04T14:41:12.933539Z",
"structure_string": "Mg1 V4 Sb2 P6 O24\n1.0\n8.984645 -0.033921 0.071867\n4.498156 7.621190 0.031424\n4.573501 2.535208 7.304164\nMg V Sb P O\n1 4 2 6 24\ndirect\n0.358312 0.749917 0.141747 Mg\n0.142627 0.147542 0.149103 V\n0.350847 0.352464 0.357302 V\n0.656120 0.648764 0.642233 V\n0.857793 0.851407 0.843663 V\n0.973547 0.008664 0.991068 Sb\n0.509353 0.490784 0.526409 Sb\n0.042127 0.750022 0.457914 P\n0.468538 0.036332 0.744645 P\n0.755301 0.463782 0.031331 P\n0.252175 0.563713 0.959720 P\n0.540219 0.936078 0.247815 P\n0.953057 0.250012 0.547178 P\n0.097807 0.306504 0.523382 O\n0.305168 0.573934 0.091930 O\n0.072888 0.901526 0.260501 O\n0.479223 0.105014 0.291751 O\n0.007872 0.812495 0.605774 O\n0.239614 0.598440 0.427440 O\n0.293747 0.011598 0.925556 O\n0.422052 0.233640 0.603939 O\n0.208500 0.394696 0.020650 O\n0.574565 0.488511 0.206383 O\n0.087668 0.752212 0.922344 O\n0.408010 0.925971 0.194841 O\n0.621599 0.006731 0.795611 O\n0.895850 0.266259 0.077658 O\n0.415925 0.577166 0.763389 O\n0.833254 0.609134 0.981599 O\n0.577851 0.747470 0.412101 O\n0.736446 0.922744 0.083925 O\n0.755594 0.411372 0.579135 O\n0.976905 0.193527 0.402355 O\n0.518035 0.890617 0.667202 O\n0.920803 0.088825 0.744713 O\n0.703553 0.494143 0.878426 O\n0.894200 0.687993 0.492123 O\n",
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{
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"structure_string": "K1 Pr1 Gd1 Fe1 O6\n1.0\n0.000000 -4.074952 -4.074952\n4.074952 -0.000000 -4.074952\n4.074952 -4.074952 0.000000\nK Pr Gd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Gd\n-0.000000 -0.000000 -0.000000 Fe\n0.769012 0.230988 0.230988 O\n0.230988 0.769012 0.769012 O\n0.769012 0.230988 0.769012 O\n0.230988 0.769012 0.230988 O\n0.769012 0.769012 0.230988 O\n0.230988 0.230988 0.769012 O\n",
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"formula_full": "K1 Pr1 Gd1 Fe1 O6",
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{
"id": "mp-1209218",
"created_at": "2022-09-04T14:41:49.353836Z",
"structure_string": "Sr2 C12 Br4 O16\n1.0\n8.743025 6.219416 0.000000\n-8.743025 6.219416 0.000000\n0.000000 1.717209 6.246366\nSr C Br O\n2 12 4 16\ndirect\n0.801268 0.801268 0.140209 Sr\n0.198732 0.198732 0.859791 Sr\n0.547908 0.092142 0.136962 C\n0.452092 0.907858 0.863038 C\n0.907858 0.452092 0.863038 C\n0.092142 0.547908 0.136962 C\n0.603851 0.990485 0.116175 C\n0.396149 0.009515 0.883825 C\n0.009515 0.396149 0.883825 C\n0.990485 0.603851 0.116175 C\n0.444922 0.106087 0.032215 C\n0.555078 0.893913 0.967785 C\n0.893913 0.555078 0.967785 C\n0.106087 0.444922 0.032215 C\n0.613107 0.209211 0.315982 Br\n0.386893 0.790789 0.684018 Br\n0.790789 0.386893 0.684018 Br\n0.209211 0.613107 0.315982 Br\n0.388996 0.191153 0.050578 O\n0.611004 0.808847 0.949422 O\n0.808847 0.611004 0.949422 O\n0.191153 0.388996 0.050578 O\n0.880251 0.119749 0.500000 O\n0.119749 0.880251 0.500000 O\n0.648587 0.648587 0.571408 O\n0.351413 0.351413 0.428592 O\n0.692258 0.972896 0.211045 O\n0.307742 0.027104 0.788955 O\n0.027104 0.307742 0.788955 O\n0.972896 0.692258 0.211045 O\n0.993337 0.993337 0.899336 O\n0.006663 0.006663 0.100664 O\n0.449366 0.449366 0.322614 O\n0.550634 0.550634 0.677386 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Sr",
"C",
"Br",
"O"
],
"chemical_system": "Br-C-O-Sr",
"density": 2.187717063865381,
"density_atomic": 0.050050701272364405,
"volume": 679.3111611959205,
"volume_molar": 12.032080684002596,
"formula_full": "Sr2 C12 Br4 O16",
"formula_reduced": "SrC6(BrO4)2",
"formula_anonymous": "AB2C6D8",
"energy": -217.49833251,
"energy_per_atom": -6.397009779705883,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -212.78633251,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.267000Z",
"spacegroup": 12
},
{
"id": "mp-759454",
"created_at": "2022-09-04T14:45:15.290412Z",
"structure_string": "Li4 V4 F14\n1.0\n6.333143 -0.005724 0.018319\n-2.071006 6.349937 0.005620\n-1.009499 -3.252241 6.806391\nLi V F\n4 4 14\ndirect\n0.085909 0.175874 0.817973 Li\n0.332621 0.758460 0.110324 Li\n0.667379 0.241540 0.889676 Li\n0.914091 0.824126 0.182027 Li\n0.230508 0.733297 0.577814 V\n0.361938 0.332893 0.262018 V\n0.638062 0.667107 0.737982 V\n0.769492 0.266703 0.422186 V\n0.120657 0.769260 0.344014 F\n0.195875 0.987257 0.115221 F\n0.096226 0.363227 0.386657 F\n0.343753 0.669472 0.812951 F\n0.256925 0.432183 0.065129 F\n0.334729 0.071432 0.758474 F\n0.515162 0.697789 0.484204 F\n0.484838 0.302211 0.515796 F\n0.665271 0.928568 0.241526 F\n0.743075 0.567817 0.934871 F\n0.656247 0.330528 0.187049 F\n0.903774 0.636773 0.613343 F\n0.804125 0.012743 0.884779 F\n0.879343 0.230740 0.655986 F\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 3.0151275647224045,
"density_atomic": 0.08029333852531025,
"volume": 273.9953326646782,
"volume_molar": 7.500174822225991,
"formula_full": "Li4 V4 F14",
"formula_reduced": "Li2V2F7",
"formula_anonymous": "A2B2C7",
"energy": -137.89708405,
"energy_per_atom": -6.268049274999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -124.62908405,
"band_gap": 0.4542,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.458000Z",
"spacegroup": 2
},
{
"id": "mp-18828",
"created_at": "2022-09-04T14:39:42.627815Z",
"structure_string": "Tl2 Fe2 O4\n1.0\n5.193389 -0.107541 3.208350\n1.735921 4.895859 3.208350\n-0.155625 -0.107541 6.102506\nO Fe Tl\n4 2 2\ndirect\n0.499999 0.000001 0.500001 O\n0.000001 0.500000 0.500000 O\n0.500001 0.500000 0.999999 O\n0.499999 0.500001 0.500001 O\n0.624630 0.624629 0.624631 Fe\n0.375369 0.375370 0.375371 Fe\n0.878309 0.878310 0.878311 Tl\n0.121690 0.121689 0.121691 Tl\n",
"nsites": 8,
"nelements": 3,
"elements": [
"O",
"Fe",
"Tl"
],
"chemical_system": "Fe-O-Tl",
"density": 6.065936068483751,
"density_atomic": 0.050002098858311375,
"volume": 159.99328393532497,
"volume_molar": 12.04377595641467,
"formula_full": "Tl2 Fe2 O4",
"formula_reduced": "TlFeO2",
"formula_anonymous": "ABC2",
"energy": -50.79400611,
"energy_per_atom": -6.34925076375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.53400611,
"band_gap": 1.0193,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 10.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.167000Z",
"spacegroup": 227
}
]
}