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{
"id": "mp-561139",
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{
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},
{
"id": "mp-865580",
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"structure_string": "Li2 Dy1 In1\n1.0\n0.000000 3.429728 3.429728\n3.429728 0.000000 3.429728\n3.429728 3.429728 0.000000\nLi Dy In\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Li\n0.250000 0.250000 0.250000 Li\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 In\n",
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"formula_full": "Li2 Dy1 In1",
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},
{
"id": "mp-849219",
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"structure_string": "V6 O8 F4\n1.0\n3.282386 -9.938420 0.000000\n3.282386 9.938420 0.000000\n0.000000 0.000000 3.065376\nV O F\n6 8 4\ndirect\n0.006670 0.993330 0.000000 V\n0.165918 0.834082 0.500000 V\n0.507040 0.492960 0.500000 V\n0.667066 0.332934 0.000000 V\n0.326346 0.673654 0.000000 V\n0.827725 0.172275 0.500000 V\n0.069738 0.930262 0.500000 O\n0.694754 0.693922 0.000000 O\n0.306078 0.305246 0.000000 O\n0.619976 0.954755 0.000000 O\n0.601427 0.398573 0.500000 O\n0.265313 0.734687 0.500000 O\n0.729895 0.270105 0.500000 O\n0.045245 0.380024 0.000000 O\n0.972013 0.638054 0.000000 F\n0.398563 0.601437 0.500000 F\n0.361946 0.027987 0.000000 F\n0.933991 0.066009 0.500000 F\n",
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"elements": [
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"formula_full": "V6 O8 F4",
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},
{
"id": "mp-561067",
"created_at": "2022-09-04T14:48:06.899249Z",
"structure_string": "K1 Rb2 Fe1 F6\n1.0\n0.000000 4.514960 4.514960\n4.514960 0.000000 4.514960\n4.514960 4.514960 0.000000\nK Rb Fe F\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Fe\n0.782502 0.217498 0.782502 F\n0.217498 0.217498 0.782502 F\n0.782502 0.782502 0.217498 F\n0.782502 0.217498 0.217498 F\n0.217498 0.782502 0.217498 F\n0.217498 0.782502 0.782502 F\n",
"nsites": 10,
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"density_atomic": 0.05432606928176889,
"volume": 184.0736893393439,
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"formula_full": "K1 Rb2 Fe1 F6",
"formula_reduced": "KRb2FeF6",
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{
"id": "mp-1040469",
"created_at": "2022-09-04T14:48:06.900686Z",
"structure_string": "K1 Mo1 O3\n1.0\n4.004820 0.000000 0.000000\n0.000000 4.004820 0.000000\n0.000000 0.000000 4.004820\nK Mo O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n",
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"formula_full": "K1 Mo1 O3",
"formula_reduced": "KMoO3",
"formula_anonymous": "ABC3",
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},
{
"id": "mp-1110591",
"created_at": "2022-09-04T14:48:06.905742Z",
"structure_string": "Rb2 Ga1 Au1 F6\n1.0\n0.000000 4.437177 4.437177\n4.437177 0.000000 4.437177\n4.437177 4.437177 0.000000\nRb Ga Au F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Au\n0.217852 0.217852 0.782148 F\n0.217852 0.782148 0.782148 F\n0.782148 0.782148 0.217852 F\n0.217852 0.782148 0.217852 F\n0.782148 0.217852 0.782148 F\n0.782148 0.217852 0.217852 F\n",
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"volume": 174.72307130112975,
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"formula_full": "Rb2 Ga1 Au1 F6",
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{
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"structure_string": "H1 C12 N8\n1.0\n5.104025 0.000000 0.000000\n0.000000 5.104025 0.000000\n0.000000 0.000000 5.104025\nH C N\n1 12 8\ndirect\n0.500000 0.500000 0.500000 H\n0.156949 0.156949 0.500000 C\n0.843051 0.843051 0.500000 C\n0.843051 0.156949 0.500000 C\n0.156949 0.843051 0.500000 C\n0.500000 0.156949 0.156949 C\n0.500000 0.843051 0.843051 C\n0.500000 0.843051 0.156949 C\n0.500000 0.156949 0.843051 C\n0.156949 0.500000 0.156949 C\n0.843051 0.500000 0.843051 C\n0.156949 0.500000 0.843051 C\n0.843051 0.500000 0.156949 C\n0.257680 0.257680 0.257680 N\n0.742320 0.742320 0.742320 N\n0.742320 0.742320 0.257680 N\n0.257680 0.257680 0.742320 N\n0.742320 0.257680 0.742320 N\n0.257680 0.742320 0.257680 N\n0.257680 0.742320 0.742320 N\n0.742320 0.257680 0.257680 N\n",
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{
"id": "mp-1228739",
"created_at": "2022-09-04T14:48:06.912434Z",
"structure_string": "Ba2 Li3 Y3 Mo8 O32\n1.0\n5.293106 0.000000 0.000000\n2.608888 6.470452 0.000000\n0.370339 0.195207 19.322571\nBa Li Y Mo O\n2 3 3 8 32\ndirect\n0.028503 0.941591 0.737378 Ba\n0.969430 0.059538 0.265693 Ba\n0.309142 0.370638 0.742362 Li\n0.694080 0.626112 0.258948 Li\n0.849840 0.292587 0.464839 Li\n0.856890 0.295273 0.033489 Y\n0.151089 0.706596 0.528304 Y\n0.142869 0.705206 0.967774 Y\n0.734529 0.524458 0.650168 Mo\n0.736089 0.521310 0.849775 Mo\n0.267093 0.473889 0.350724 Mo\n0.264375 0.479147 0.150577 Mo\n0.429171 0.117855 0.589930 Mo\n0.452356 0.120337 0.908349 Mo\n0.568544 0.883518 0.408410 Mo\n0.548232 0.879178 0.091823 Mo\n0.475939 0.598308 0.718420 O\n0.932320 0.602883 0.789477 O\n0.523098 0.403958 0.281264 O\n0.065709 0.397023 0.209573 O\n0.302654 0.909598 0.605861 O\n0.774713 0.910359 0.897191 O\n0.681662 0.092101 0.393674 O\n0.226547 0.088917 0.102340 O\n0.906629 0.704155 0.635318 O\n0.391038 0.703960 0.868132 O\n0.106536 0.291391 0.362824 O\n0.609353 0.295271 0.131719 O\n0.585914 0.485791 0.571353 O\n0.926154 0.480342 0.932752 O\n0.401479 0.526954 0.430966 O\n0.075780 0.519228 0.067377 O\n0.735103 0.026861 0.537901 O\n0.221945 0.037673 0.963649 O\n0.269949 0.955617 0.465099 O\n0.778121 0.961640 0.036045 O\n0.179922 0.342077 0.548634 O\n0.489561 0.337740 0.956536 O\n0.833681 0.674911 0.453852 O\n0.511882 0.661564 0.043076 O\n0.538644 0.167257 0.673839 O\n0.290729 0.175690 0.827550 O\n0.458563 0.830283 0.325340 O\n0.709829 0.824047 0.172266 O\n0.995235 0.296230 0.682112 O\n0.720262 0.283678 0.824218 O\n0.000166 0.699421 0.317906 O\n0.278652 0.717840 0.175193 O\n",
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"formula_full": "Ba2 Li3 Y3 Mo8 O32",
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{
"id": "mp-1218681",
"created_at": "2022-09-04T14:48:06.915948Z",
"structure_string": "Sr12 Mn6 Cu3 O27\n1.0\n-7.943848 0.000000 0.000000\n0.029716 9.705644 0.000000\n-0.003138 -4.793419 -8.443021\nSr Mn Cu O\n12 6 3 27\ndirect\n0.499601 0.640610 0.639504 Sr\n0.503638 0.344984 0.993154 Sr\n0.495692 0.994059 0.359640 Sr\n0.241904 0.657698 0.968666 Sr\n0.250769 0.016002 0.684126 Sr\n0.250531 0.305001 0.330798 Sr\n0.750772 0.334219 0.303546 Sr\n0.753785 0.675583 0.014096 Sr\n0.753927 0.972608 0.666487 Sr\n0.999760 0.671996 0.672924 Sr\n0.998148 0.320161 0.993628 Sr\n0.003534 0.992662 0.326492 Sr\n0.163977 0.005212 0.001849 Mn\n0.836131 0.003070 0.001030 Mn\n0.074114 0.336161 0.666554 Mn\n0.925538 0.671036 0.340322 Mn\n0.407590 0.338062 0.668501 Mn\n0.593344 0.670098 0.338456 Mn\n0.741515 0.271671 0.606544 Cu\n0.257878 0.606819 0.272002 Cu\n0.499647 0.936658 0.999754 Cu\n0.999055 0.148320 0.157707 O\n0.998545 0.848595 0.003667 O\n0.002211 0.994511 0.847369 O\n0.275921 0.179365 0.008513 O\n0.308698 0.993929 0.154496 O\n0.308474 0.848015 0.841629 O\n0.693111 0.838744 0.846158 O\n0.725900 0.169477 0.991177 O\n0.687352 0.004530 0.158108 O\n0.242151 0.167075 0.513568 O\n0.242135 0.477081 0.641305 O\n0.242496 0.339870 0.820278 O\n0.757953 0.825969 0.342002 O\n0.758535 0.645035 0.479579 O\n0.756178 0.519966 0.172036 O\n0.067301 0.506992 0.324876 O\n0.070159 0.682361 0.191383 O\n0.036338 0.830393 0.512718 O\n0.965787 0.509378 0.826161 O\n0.930873 0.187476 0.677530 O\n0.931398 0.320887 0.503179 O\n0.451247 0.500580 0.319638 O\n0.446813 0.683254 0.189313 O\n0.478877 0.829851 0.515908 O\n0.521003 0.514423 0.828749 O\n0.550432 0.187359 0.682172 O\n0.549261 0.319197 0.499708 O\n",
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"energy_uncorrected": -312.42934357,
"band_gap": 0.6674000000000002,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:38:24.328000Z",
"spacegroup": 1
},
{
"id": "mp-1078002",
"created_at": "2022-09-04T14:48:06.921142Z",
"structure_string": "Mn1 Ga2 Se4\n1.0\n-2.781756 2.781756 5.854635\n2.781756 -2.781756 5.854635\n2.781756 2.781756 -5.854635\nMn Ga Se\n1 2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.250000 0.500000 Ga\n0.250000 0.750000 0.500000 Ga\n0.857576 0.388692 0.000000 Se\n0.388692 0.857576 0.000000 Se\n0.142424 0.142424 0.531116 Se\n0.611308 0.611308 0.468884 Se\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Mn",
"Ga",
"Se"
],
"chemical_system": "Ga-Mn-Se",
"density": 4.675328555199474,
"density_atomic": 0.038627816272108505,
"volume": 181.21656038460557,
"volume_molar": 15.590166209701923,
"formula_full": "Mn1 Ga2 Se4",
"formula_reduced": "Mn(GaSe2)2",
"formula_anonymous": "AB2C4",
"energy": -34.935777179999995,
"energy_per_atom": -4.990825311428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -33.04777718,
"band_gap": 0.2552999999999996,
"is_gap_direct": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.505000Z",
"spacegroup": 121
},
{
"id": "mp-1356595",
"created_at": "2022-09-04T14:48:06.922410Z",
"structure_string": "Li2 Fe1 P8 O24\n1.0\n7.256572 0.000000 0.000000\n-2.485555 6.861174 0.000000\n-1.356532 -4.118500 8.758653\nLi Fe P O\n2 1 8 24\ndirect\n0.006742 0.497565 0.505322 Li\n0.195704 0.445520 0.752049 Li\n0.803295 0.558383 0.246762 Fe\n0.997778 0.195603 0.296496 P\n0.269231 0.235639 0.472492 P\n0.503234 0.196311 0.811000 P\n0.007834 0.813780 0.689878 P\n0.294044 0.746525 0.981419 P\n0.708966 0.241303 0.027826 P\n0.726462 0.773682 0.520711 P\n0.492800 0.794065 0.202828 P\n0.893616 0.217346 0.915423 O\n0.451594 0.733263 0.061260 O\n0.859698 0.688043 0.413464 O\n0.954517 0.383351 0.311403 O\n0.794091 0.009346 0.436086 O\n0.213978 0.000779 0.554577 O\n0.310804 0.231453 0.808181 O\n0.486787 0.664684 0.591771 O\n0.035453 0.149953 0.148023 O\n0.552104 0.265558 0.946679 O\n0.203781 0.211356 0.331049 O\n0.512477 0.344032 0.403904 O\n0.690582 0.760352 0.194509 O\n0.546627 0.034225 0.167753 O\n0.692592 0.307166 0.657313 O\n0.965989 0.848133 0.844746 O\n0.100021 0.764695 0.092530 O\n0.295743 0.687916 0.349150 O\n0.039178 0.621338 0.684425 O\n0.257448 0.580256 0.908643 O\n0.746292 0.414406 0.096572 O\n0.453485 0.960331 0.847068 O\n0.805882 0.803728 0.654133 O\n0.129039 0.309628 0.578610 O\n",
"nsites": 35,
"nelements": 4,
"elements": [
"Li",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P",
"density": 2.6712293580052253,
"density_atomic": 0.08026030053345469,
"volume": 436.08109821880174,
"volume_molar": 7.503262160711455,
"formula_full": "Li2 Fe1 P8 O24",
"formula_reduced": "Li2Fe(PO3)8",
"formula_anonymous": "AB2C8D24",
"energy": -133.86533366,
"energy_per_atom": -3.824723818857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.44933366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3054501,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.170000Z",
"spacegroup": 1
}
]
}