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{
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"structure_string": "Mg4 Zr4 N8\n1.0\n4.505277 0.000000 0.000000\n0.000000 6.470054 0.000000\n0.000000 0.000000 7.458812\nMg Zr N\n4 4 8\ndirect\n0.750000 0.578628 0.119172 Mg\n0.250000 0.421372 0.880828 Mg\n0.250000 0.921372 0.619172 Mg\n0.750000 0.078628 0.380828 Mg\n0.750000 0.588877 0.630560 Zr\n0.250000 0.411123 0.369440 Zr\n0.250000 0.911123 0.130560 Zr\n0.750000 0.088877 0.869440 Zr\n0.250000 0.580915 0.616200 N\n0.750000 0.419085 0.383800 N\n0.750000 0.919085 0.116200 N\n0.250000 0.080915 0.883800 N\n0.250000 0.582486 0.129347 N\n0.750000 0.417514 0.870653 N\n0.750000 0.917514 0.629347 N\n0.250000 0.082486 0.370653 N\n",
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{
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"structure_string": "Li2 Cr2 P2 O8\n1.0\n0.000000 4.813882 5.610671\n2.829247 0.000000 5.610671\n2.829247 4.813882 0.000000\nLi Cr P O\n2 2 2 8\ndirect\n0.935473 0.564527 0.935473 Li\n0.685473 0.314527 0.685473 Li\n0.027067 0.972933 0.027067 Cr\n0.277067 0.222933 0.277067 Cr\n0.632617 0.867383 0.632617 P\n0.382617 0.617383 0.382617 P\n0.352382 0.487617 0.216427 O\n0.216427 0.943574 0.352382 O\n0.306426 0.033573 0.762383 O\n0.762383 0.897618 0.306426 O\n0.240500 0.615514 0.720576 O\n0.826590 0.529424 0.634486 O\n0.634486 0.009500 0.826590 O\n0.720576 0.423410 0.240500 O\n",
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"formula_full": "Li2 Cr2 P2 O8",
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{
"id": "mp-1188083",
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"structure_string": "Pu1 In1 Au2\n1.0\n0.000000 3.533436 3.533436\n3.533436 0.000000 3.533436\n3.533436 3.533436 0.000000\nPu In Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 In\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
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},
{
"id": "mp-859116",
"created_at": "2022-09-04T14:41:06.490667Z",
"structure_string": "Li8 V2 F12\n1.0\n2.648664 4.819440 0.000000\n-2.648664 4.819440 0.000000\n0.000000 1.570731 10.589449\nLi V F\n8 2 12\ndirect\n0.999507 0.271794 0.925276 Li\n0.631948 0.007176 0.825030 Li\n0.164492 0.782424 0.695586 Li\n0.782424 0.164492 0.195586 Li\n0.544376 0.250966 0.553301 Li\n0.271794 0.999507 0.425276 Li\n0.250966 0.544376 0.053301 Li\n0.007176 0.631948 0.325030 Li\n0.957659 0.364424 0.647097 V\n0.364424 0.957659 0.147097 V\n0.385203 0.183352 0.969253 F\n0.943935 0.620700 0.787138 F\n0.393372 0.109610 0.692170 F\n0.043541 0.962671 0.052622 F\n0.522340 0.586704 0.596879 F\n0.145240 0.882533 0.303139 F\n0.183352 0.385203 0.469253 F\n0.962671 0.043541 0.552622 F\n0.882533 0.145240 0.803139 F\n0.586704 0.522340 0.096879 F\n0.620700 0.943935 0.287138 F\n0.109610 0.393372 0.192170 F\n",
"nsites": 22,
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"elements": [
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"volume": 270.3502685773234,
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"formula_full": "Li8 V2 F12",
"formula_reduced": "Li4VF6",
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},
{
"id": "mp-1218145",
"created_at": "2022-09-04T14:41:06.493685Z",
"structure_string": "Sr2 La2 Ta2 Ni2 O12\n1.0\n-4.003461 0.000001 -4.003464\n-0.000005 -4.003471 -4.003458\n-4.003463 -8.006958 4.003467\nSr La Ta Ni O\n2 2 2 2 12\ndirect\n0.375001 0.249997 0.125003 Sr\n0.874999 0.250002 0.624997 Sr\n0.124999 0.750002 0.374997 La\n0.625001 0.749999 0.875002 La\n0.750000 0.499999 0.250001 Ta\n0.250000 0.500001 0.749999 Ta\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.120515 0.252990 0.373505 O\n0.620515 0.252988 0.873507 O\n0.626495 0.252990 0.373504 O\n0.126497 0.252988 0.873507 O\n0.626495 0.747010 0.373505 O\n0.126496 0.747008 0.873508 O\n0.873504 0.747011 0.126494 O\n0.373505 0.747011 0.626495 O\n0.873504 0.252991 0.126494 O\n0.373505 0.252990 0.626494 O\n0.379485 0.747011 0.126494 O\n0.879484 0.747011 0.626494 O\n",
"nsites": 20,
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"elements": [
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"Ta",
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],
"chemical_system": "La-Ni-O-Sr-Ta",
"density": 7.273999370766949,
"density_atomic": 0.0779223044307477,
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"formula_full": "Sr2 La2 Ta2 Ni2 O12",
"formula_reduced": "SrLaTaNiO6",
"formula_anonymous": "ABCDE6",
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},
{
"id": "mp-1223992",
"created_at": "2022-09-04T14:41:06.495372Z",
"structure_string": "Ho2 Fe1 Si4\n1.0\n0.000000 0.000000 3.974282\n4.084155 0.000000 0.000000\n2.042078 7.520453 0.000000\nHo Fe Si\n2 1 4\ndirect\n0.250000 0.896930 0.206139 Ho\n0.750000 0.099621 0.800758 Ho\n0.250000 0.693512 0.612977 Fe\n0.250000 0.543565 0.912870 Si\n0.750000 0.438383 0.123233 Si\n0.250000 0.255794 0.488411 Si\n0.750000 0.756194 0.487611 Si\n",
"nsites": 7,
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"formula_full": "Ho2 Fe1 Si4",
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{
"id": "mp-1518702",
"created_at": "2022-09-04T14:41:06.497166Z",
"structure_string": "K1 Nd1 Fe1 Bi1 O6\n1.0\n-0.000000 -4.081814 -4.081814\n4.081814 0.000000 -4.081814\n4.081814 -4.081814 -0.000000\nK Nd Fe Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Fe\n-0.000000 -0.000000 0.000000 Bi\n0.743866 0.256134 0.256134 O\n0.256134 0.743866 0.743866 O\n0.743866 0.256134 0.743866 O\n0.256134 0.743866 0.256134 O\n0.743866 0.743866 0.256134 O\n0.256134 0.256134 0.743866 O\n",
"nsites": 10,
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"elements": [
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],
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"formula_full": "K1 Nd1 Fe1 Bi1 O6",
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"spacegroup": 216
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{
"id": "mp-1184903",
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"structure_string": "K3 Nd1\n1.0\n-2.908126 2.908126 6.719809\n2.908126 -2.908126 6.719809\n2.908126 2.908126 -6.719809\nK Nd\n3 1\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Nd\n",
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{
"id": "mp-1147614",
"created_at": "2022-09-04T14:41:10.028807Z",
"structure_string": "Li24 Zn12 P16 S64\n1.0\n9.349765 0.000000 0.000000\n-0.015863 11.605413 0.000000\n-0.015658 -0.016837 23.109926\nLi Zn P S\n24 12 16 64\ndirect\n0.257754 0.503344 0.877361 Li\n0.249694 0.993829 0.872467 Li\n0.748812 0.242468 0.752809 Li\n0.755226 0.258324 0.996115 Li\n0.493980 0.502082 0.250344 Li\n0.495080 0.002328 0.251827 Li\n0.498666 0.500121 0.499610 Li\n0.494584 0.997970 0.498742 Li\n0.997206 0.249845 0.374935 Li\n0.998862 0.750232 0.374672 Li\n0.503050 0.502124 0.747896 Li\n0.497302 0.995588 0.748902 Li\n0.001623 0.248254 0.622767 Li\n0.996767 0.749605 0.624213 Li\n0.505428 0.503798 0.999708 Li\n0.007719 0.251384 0.875173 Li\n0.987602 0.750612 0.874986 Li\n0.001846 0.250506 0.127712 Li\n0.996851 0.749549 0.124776 Li\n0.517725 0.751296 0.874329 Li\n0.497593 0.250777 0.875673 Li\n0.997135 0.996943 0.749209 Li\n0.007076 0.501449 0.002669 Li\n0.000029 0.997257 0.000384 Li\n0.502576 0.998385 0.001865 Zn\n0.503999 0.748798 0.124408 Zn\n0.490749 0.252135 0.127164 Zn\n0.500789 0.749755 0.374831 Zn\n0.502076 0.250246 0.375133 Zn\n0.000329 0.500036 0.250329 Zn\n0.999214 0.000410 0.249369 Zn\n0.500212 0.750892 0.626133 Zn\n0.493116 0.248227 0.623081 Zn\n0.001256 0.500548 0.499560 Zn\n0.000432 0.999766 0.499758 Zn\n0.001016 0.500318 0.749876 Zn\n0.249169 0.751000 0.249521 P\n0.248642 0.250350 0.250647 P\n0.249972 0.749379 0.500019 P\n0.249108 0.250184 0.499312 P\n0.749994 0.500209 0.375062 P\n0.750156 0.000040 0.374834 P\n0.249591 0.751956 0.748127 P\n0.250326 0.255928 0.751923 P\n0.752291 0.499004 0.625126 P\n0.745630 0.005647 0.623904 P\n0.251959 0.748454 0.996975 P\n0.249785 0.244636 0.002240 P\n0.752123 0.498752 0.874275 P\n0.750452 0.010290 0.876476 P\n0.746631 0.493672 0.126194 P\n0.751278 0.992446 0.125528 P\n0.139540 0.648823 0.052338 S\n0.129536 0.143584 0.053955 S\n0.135629 0.639273 0.301858 S\n0.132713 0.139265 0.302232 S\n0.628878 0.386816 0.179533 S\n0.625212 0.891989 0.178139 S\n0.135800 0.637916 0.552144 S\n0.138015 0.137373 0.551601 S\n0.636353 0.388802 0.427423 S\n0.635869 0.888598 0.426904 S\n0.131904 0.639925 0.802358 S\n0.132710 0.144245 0.802153 S\n0.631708 0.386098 0.676118 S\n0.636277 0.891688 0.676483 S\n0.631964 0.391585 0.926824 S\n0.632848 0.902498 0.930214 S\n0.364411 0.353368 0.306418 S\n0.363351 0.853951 0.306098 S\n0.360644 0.355911 0.555366 S\n0.364965 0.852786 0.555777 S\n0.864748 0.103861 0.430686 S\n0.864042 0.604542 0.430942 S\n0.372329 0.360779 0.803772 S\n0.369505 0.851375 0.803630 S\n0.865720 0.107720 0.678003 S\n0.862733 0.603466 0.681354 S\n0.376290 0.351645 0.052513 S\n0.371521 0.857086 0.053247 S\n0.872033 0.114418 0.929697 S\n0.879383 0.595658 0.925931 S\n0.859670 0.102850 0.180222 S\n0.863471 0.599274 0.180645 S\n0.134698 0.862285 0.197496 S\n0.137803 0.363091 0.198397 S\n0.135580 0.860808 0.447935 S\n0.133753 0.360812 0.447310 S\n0.635706 0.611201 0.322786 S\n0.636705 0.112197 0.322839 S\n0.128715 0.854004 0.697206 S\n0.129651 0.358932 0.697774 S\n0.633812 0.608584 0.574091 S\n0.626944 0.111596 0.570620 S\n0.134481 0.857037 0.945413 S\n0.139577 0.354527 0.948403 S\n0.633542 0.600670 0.821915 S\n0.623096 0.108866 0.822646 S\n0.637032 0.607718 0.073726 S\n0.629918 0.109914 0.073283 S\n0.362541 0.647505 0.193279 S\n0.359650 0.144249 0.194726 S\n0.364016 0.645764 0.443898 S\n0.364076 0.146901 0.443553 S\n0.864422 0.396155 0.319484 S\n0.863905 0.896275 0.318819 S\n0.368486 0.645219 0.695056 S\n0.367673 0.150865 0.697056 S\n0.865520 0.395605 0.569099 S\n0.862546 0.900539 0.569337 S\n0.378527 0.647183 0.945206 S\n0.372135 0.137124 0.948241 S\n0.872835 0.389580 0.818898 S\n0.866783 0.903352 0.825534 S\n0.866962 0.391921 0.072262 S\n0.858666 0.891190 0.070186 S\n",
"nsites": 116,
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"formula_full": "Li24 Zn12 P16 S64",
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},
{
"id": "mp-1175250",
"created_at": "2022-09-04T14:41:06.509998Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.968765 0.000000 0.000000\n-1.130537 7.560283 0.000000\n-1.106515 -0.518395 9.690851\nLi Mn Co O\n7 4 1 12\ndirect\n0.749202 0.748227 0.747669 Li\n0.902475 0.575712 0.243345 Li\n0.072373 0.404324 0.757965 Li\n0.258623 0.259702 0.244504 Li\n0.431169 0.093188 0.754076 Li\n0.586947 0.918033 0.253184 Li\n0.666407 0.333121 0.000471 Li\n0.995807 0.009304 0.995656 Mn\n0.337506 0.657502 0.003983 Mn\n0.170106 0.836481 0.500721 Mn\n0.497151 0.497461 0.499850 Mn\n0.833020 0.166277 0.499087 Co\n0.400877 0.881647 0.893672 O\n0.504804 0.703400 0.383649 O\n0.757676 0.563179 0.892044 O\n0.839746 0.364757 0.383017 O\n0.029402 0.191579 0.881880 O\n0.177987 0.040970 0.383287 O\n0.163188 0.630470 0.619983 O\n0.305062 0.475764 0.118444 O\n0.486869 0.293615 0.614801 O\n0.574970 0.102678 0.107976 O\n0.826600 0.967361 0.614988 O\n0.932031 0.785249 0.105749 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.964263416377539,
"density_atomic": 0.1103406280757148,
"volume": 217.50827794392654,
"volume_molar": 5.4577727760147035,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -159.35274951,
"energy_per_atom": -6.6396978962499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.79874951,
"band_gap": 0.4544999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.002948,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.561000Z",
"spacegroup": 1
},
{
"id": "mp-861891",
"created_at": "2022-09-04T14:41:10.052372Z",
"structure_string": "Se2 Br4\n1.0\n8.183695 0.000000 0.000000\n0.000000 8.183695 0.000000\n0.000000 0.000000 3.672546\nSe Br\n2 4\ndirect\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.500000 Se\n0.337993 0.337993 0.000000 Br\n0.662007 0.662007 0.000000 Br\n0.162007 0.837993 0.500000 Br\n0.837993 0.162007 0.500000 Br\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Se",
"Br"
],
"chemical_system": "Br-Se",
"density": 3.2239559570019676,
"density_atomic": 0.024394118873319465,
"volume": 245.96092325197156,
"volume_molar": 24.68685502138216,
"formula_full": "Se2 Br4",
"formula_reduced": "SeBr2",
"formula_anonymous": "AB2",
"energy": -15.88562835,
"energy_per_atom": -2.647604725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.74962835,
"band_gap": 0.8221,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.011533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.532000Z",
"spacegroup": 136
},
{
"id": "mp-1023393",
"created_at": "2022-09-04T14:41:07.688933Z",
"structure_string": "Mg12 Al2 V2\n1.0\n5.012280 0.000000 0.000000\n0.000000 6.051023 0.000000\n0.000000 0.000000 10.840339\nMg Al V\n12 2 2\ndirect\n0.500000 0.251202 0.417276 Mg\n0.500000 0.748798 0.417276 Mg\n0.000000 0.745391 0.086289 Mg\n0.000000 0.254609 0.086289 Mg\n0.000000 0.000000 0.330617 Mg\n0.000000 0.500000 0.327655 Mg\n0.500000 0.751202 0.917276 Mg\n0.500000 0.248798 0.917276 Mg\n0.000000 0.245391 0.586289 Mg\n0.000000 0.754609 0.586289 Mg\n0.000000 0.500000 0.830617 Mg\n0.000000 0.000000 0.827655 Mg\n0.500000 0.000000 0.166483 Al\n0.500000 0.500000 0.666483 Al\n0.500000 0.500000 0.168111 V\n0.500000 0.000000 0.668111 V\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Al",
"V"
],
"chemical_system": "Al-Mg-V",
"density": 2.260169674973093,
"density_atomic": 0.048664581322472755,
"volume": 328.7812114107592,
"volume_molar": 12.37479208974319,
"formula_full": "Mg12 Al2 V2",
"formula_reduced": "Mg6AlV",
"formula_anonymous": "ABC6",
"energy": -42.59671921,
"energy_per_atom": -2.662294950625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.59671921,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 5.8940671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:10.344000Z",
"spacegroup": 38
}
]
}