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{
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{
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{
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"structure_string": "Li2 Se4 O12\n1.0\n-0.021749 0.000000 5.625808\n6.329276 0.000000 -1.734346\n0.000000 8.070202 0.000000\nLi Se O\n2 4 12\ndirect\n0.490571 0.002654 0.251052 Li\n0.990571 0.502654 0.748948 Li\n0.075720 0.261902 0.371847 Se\n0.575720 0.761902 0.628153 Se\n0.898864 0.738103 0.122537 Se\n0.398864 0.238103 0.877463 Se\n0.856531 0.196193 0.227535 O\n0.356531 0.696193 0.772465 O\n0.107930 0.812504 0.271759 O\n0.607930 0.312504 0.728241 O\n0.356131 0.281505 0.296767 O\n0.856131 0.781505 0.703233 O\n0.611943 0.716904 0.184457 O\n0.111943 0.216904 0.815543 O\n0.061244 0.470776 0.484773 O\n0.561244 0.970776 0.515227 O\n0.928668 0.532659 0.013050 O\n0.428668 0.032659 0.986950 O\n",
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{
"id": "mp-1218580",
"created_at": "2022-09-04T14:39:21.833560Z",
"structure_string": "Sr2 Ca2 Ti4 Ge4 O20\n1.0\n9.065321 0.000000 0.000000\n0.000000 6.821327 0.000000\n0.000000 2.974760 6.670426\nSr Ca Ti Ge O\n2 2 4 4 20\ndirect\n0.077654 0.749258 0.492770 Sr\n0.577654 0.250742 0.507230 Sr\n0.924474 0.249959 0.004898 Ca\n0.424474 0.750041 0.995102 Ca\n0.246581 0.246491 0.766696 Ti\n0.746581 0.753509 0.233304 Ti\n0.752183 0.744323 0.740412 Ti\n0.252183 0.255677 0.259588 Ti\n0.066250 0.752308 0.995057 Ge\n0.566250 0.247692 0.004943 Ge\n0.935176 0.248076 0.504106 Ge\n0.435176 0.751924 0.495894 Ge\n0.315582 0.950232 0.328191 O\n0.815582 0.049768 0.671809 O\n0.692824 0.060208 0.171645 O\n0.192824 0.939792 0.828355 O\n0.181755 0.246646 0.000100 O\n0.681755 0.753354 0.999900 O\n0.806314 0.752565 0.500902 O\n0.306314 0.247435 0.499098 O\n0.040569 0.343403 0.655123 O\n0.540569 0.656597 0.344877 O\n0.956406 0.640205 0.860276 O\n0.456406 0.359795 0.139724 O\n0.192496 0.564537 0.162790 O\n0.692496 0.435463 0.837210 O\n0.815561 0.448649 0.337087 O\n0.315561 0.551351 0.662913 O\n0.455322 0.140050 0.866218 O\n0.955322 0.859950 0.133782 O\n0.540852 0.842527 0.651778 O\n0.040852 0.157473 0.348222 O\n",
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{
"id": "mp-601952",
"created_at": "2022-09-04T14:39:21.839550Z",
"structure_string": "K2 Fe1 Cu1 C6 N6\n1.0\n0.000000 5.159402 5.159402\n5.159402 0.000000 5.159402\n5.159402 5.159402 0.000000\nK Fe Cu C N\n2 1 1 6 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Cu\n0.818420 0.181580 0.818420 C\n0.181580 0.818420 0.181580 C\n0.181580 0.181580 0.818420 C\n0.181580 0.818420 0.818420 C\n0.818420 0.818420 0.181580 C\n0.818420 0.181580 0.181580 C\n0.703972 0.703972 0.296028 N\n0.296028 0.703972 0.296028 N\n0.703972 0.296028 0.296028 N\n0.296028 0.703972 0.703972 N\n0.703972 0.296028 0.703972 N\n0.296028 0.296028 0.703972 N\n",
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"formula_full": "K2 Fe1 Cu1 C6 N6",
"formula_reduced": "K2FeCu(CN)6",
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"spacegroup": 225
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{
"id": "mp-1112788",
"created_at": "2022-09-04T14:39:21.857937Z",
"structure_string": "Cs2 K1 Au1 Br6\n1.0\n0.000000 5.837878 5.837878\n5.837878 0.000000 5.837878\n5.837878 5.837878 0.000000\nCs K Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Au\n0.770982 0.229018 0.229018 Br\n0.229018 0.229018 0.770982 Br\n0.229018 0.770982 0.770982 Br\n0.229018 0.770982 0.229018 Br\n0.770982 0.229018 0.770982 Br\n0.770982 0.770982 0.229018 Br\n",
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"formula_full": "Cs2 K1 Au1 Br6",
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{
"id": "mp-1223717",
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"structure_string": "K2 Al6 Si6 H4 O24\n1.0\n5.198078 0.000000 -0.596925\n-2.599039 -4.554227 0.298462\n-0.093654 0.000000 -20.600520\nK Al Si H O\n2 6 6 4 24\ndirect\n0.093764 0.193335 0.256466 K\n0.900429 0.806665 0.756466 K\n0.334760 0.169576 0.497566 Al\n0.826704 0.159314 0.997228 Al\n0.667390 0.840686 0.497228 Al\n0.165184 0.830424 0.997566 Al\n0.390930 0.851977 0.367076 Al\n0.538953 0.148023 0.867076 Al\n0.703420 0.507443 0.364861 Si\n0.809804 0.514283 0.132790 Si\n0.295520 0.485717 0.632790 Si\n0.195977 0.492557 0.864861 Si\n0.465956 0.857357 0.133016 Si\n0.608599 0.142643 0.633016 Si\n0.030163 0.268511 0.423630 H\n0.253748 0.280776 0.064057 H\n0.972972 0.719224 0.564057 H\n0.761652 0.731489 0.923630 H\n0.413785 0.898609 0.452135 O\n0.474040 0.877457 0.054936 O\n0.596582 0.122543 0.554936 O\n0.515176 0.101391 0.952135 O\n0.021333 0.119315 0.451247 O\n0.080425 0.103046 0.051511 O\n0.977380 0.896954 0.551511 O\n0.902018 0.880685 0.951247 O\n0.485943 0.189581 0.333159 O\n0.651711 0.184363 0.165973 O\n0.467348 0.815637 0.665973 O\n0.296363 0.810419 0.833159 O\n0.042589 0.571352 0.348272 O\n0.585960 0.644571 0.156385 O\n0.941389 0.355429 0.656385 O\n0.471237 0.428648 0.848272 O\n0.651021 0.751002 0.332375 O\n0.120427 0.713196 0.166966 O\n0.407231 0.286804 0.666966 O\n0.900019 0.248998 0.832375 O\n0.624166 0.504517 0.446270 O\n0.867387 0.496490 0.054080 O\n0.370897 0.503510 0.554080 O\n0.119649 0.495483 0.946270 O\n",
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{
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{
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{
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"structure_string": "Rb2 Mg12 Cr2\n1.0\n5.354661 0.000000 0.000000\n0.000000 6.714104 0.000000\n0.000000 0.000000 11.603550\nRb Mg Cr\n2 12 2\ndirect\n0.500000 0.000000 0.834327 Rb\n0.500000 0.500000 0.334327 Rb\n0.500000 0.247696 0.582834 Mg\n0.500000 0.752304 0.582834 Mg\n0.000000 0.226210 0.419639 Mg\n0.000000 0.773790 0.419639 Mg\n0.000000 0.000000 0.655470 Mg\n0.000000 0.000000 0.170835 Mg\n0.500000 0.747696 0.082834 Mg\n0.500000 0.252304 0.082834 Mg\n0.000000 0.726210 0.919639 Mg\n0.000000 0.273790 0.919639 Mg\n0.000000 0.500000 0.155470 Mg\n0.000000 0.500000 0.670835 Mg\n0.500000 0.000000 0.334427 Cr\n0.500000 0.500000 0.834427 Cr\n",
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{
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{
"id": "mp-757964",
"created_at": "2022-09-04T14:39:21.879753Z",
"structure_string": "Li2 Sn4 P10 O32\n1.0\n10.347267 0.000000 0.000000\n0.000000 7.369836 0.000000\n0.000000 3.636718 10.023859\nLi Sn P O\n2 4 10 32\ndirect\n0.809241 0.038201 0.192504 Li\n0.190759 0.038201 0.692504 Li\n0.127661 0.646844 0.499592 Sn\n0.370285 0.082565 0.134663 Sn\n0.629715 0.082565 0.634663 Sn\n0.872339 0.646844 0.999592 Sn\n0.857945 0.380420 0.629534 P\n0.467545 0.492505 0.497630 P\n0.288326 0.440291 0.879140 P\n0.871350 0.762796 0.663385 P\n0.412959 0.900683 0.465523 P\n0.587041 0.900683 0.965523 P\n0.142055 0.380420 0.129534 P\n0.532455 0.492505 0.997630 P\n0.711674 0.440291 0.379140 P\n0.128650 0.762796 0.163385 P\n0.299503 0.219278 0.937605 O\n0.846356 0.527394 0.707949 O\n0.059456 0.788189 0.282186 O\n0.228850 0.527005 0.745475 O\n0.477411 0.688826 0.531172 O\n0.430162 0.533835 0.874837 O\n0.665378 0.460905 0.956715 O\n0.213187 0.504973 0.990157 O\n0.527667 0.015038 0.046998 O\n0.949837 0.826027 0.535293 O\n0.267816 0.898757 0.486094 O\n0.458154 0.969119 0.318428 O\n0.940544 0.788189 0.782186 O\n0.729844 0.839708 0.645381 O\n0.224322 0.205605 0.207114 O\n0.472333 0.015038 0.546998 O\n0.732184 0.898757 0.986094 O\n0.470449 0.339525 0.117834 O\n0.541846 0.969119 0.818428 O\n0.700497 0.219278 0.437605 O\n0.005737 0.331283 0.106715 O\n0.775678 0.205605 0.707114 O\n0.153644 0.527394 0.207949 O\n0.529551 0.339525 0.617834 O\n0.771150 0.527005 0.245475 O\n0.522589 0.688826 0.031172 O\n0.994263 0.331283 0.606715 O\n0.569838 0.533835 0.374837 O\n0.334622 0.460905 0.456715 O\n0.786813 0.504973 0.490157 O\n0.050163 0.826027 0.035293 O\n0.270156 0.839708 0.145381 O\n",
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],
"chemical_system": "Li-O-P-Sn",
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"formula_full": "Li2 Sn4 P10 O32",
"formula_reduced": "LiSn2P5O16",
"formula_anonymous": "AB2C5D16",
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"energy_uncorrected": -327.21188294,
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"total_magnetization": 4.6e-06,
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"updated_at": "2021-11-28T01:34:35.892000Z",
"spacegroup": 7
},
{
"id": "mp-31348",
"created_at": "2022-09-04T14:39:21.889471Z",
"structure_string": "Sc4 In2\n1.0\n2.529231 -4.380756 0.000000\n2.529231 4.380756 0.000000\n0.000000 0.000000 6.299803\nSc In\n4 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.333333 0.666667 0.750000 Sc\n0.666667 0.333333 0.250000 Sc\n0.333333 0.666667 0.250000 In\n0.666667 0.333333 0.750000 In\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sc",
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],
"chemical_system": "In-Sc",
"density": 4.870411777856091,
"density_atomic": 0.04297904143494085,
"volume": 139.60292737292542,
"volume_molar": 14.011807985796896,
"formula_full": "Sc4 In2",
"formula_reduced": "Sc2In",
"formula_anonymous": "AB2",
"energy": -33.07929237,
"energy_per_atom": -5.513215395,
"energy_above_hull": null,
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"formation_energy": null,
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"energy_uncorrected": -33.07929237,
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"total_magnetization": 1.3989187,
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"updated_at": "2021-11-28T01:34:32.685000Z",
"spacegroup": 194
}
]
}