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{
"id": "mp-753094",
"created_at": "2022-09-04T14:45:54.967866Z",
"structure_string": "Li6 Ni2 O2 F6\n1.0\n1.478633 4.850205 0.000000\n-1.478633 4.850205 0.000000\n0.000000 1.809831 9.952277\nLi Ni O F\n6 2 2 6\ndirect\n0.249542 0.249542 0.881172 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.996119 0.996119 0.255576 Li\n0.750458 0.750458 0.118828 Li\n0.003881 0.003881 0.744424 Li\n0.254969 0.254969 0.383245 Ni\n0.745031 0.745031 0.616755 Ni\n0.125783 0.125783 0.565377 O\n0.874217 0.874217 0.434623 O\n0.124535 0.124535 0.060623 F\n0.373697 0.373697 0.181499 F\n0.368495 0.368495 0.699359 F\n0.875465 0.875465 0.939377 F\n0.626303 0.626303 0.818501 F\n0.631505 0.631505 0.300641 F\n",
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"formula_full": "Li6 Ni2 O2 F6",
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},
{
"id": "mp-753095",
"created_at": "2022-09-04T14:40:42.989540Z",
"structure_string": "Li2 Mn2 Si2 O8\n1.0\n-2.722897 2.888335 4.346661\n2.722897 -2.888335 4.346661\n2.722897 2.888335 -4.346661\nLi Mn Si O\n2 2 2 8\ndirect\n0.632123 0.882123 0.750000 Li\n0.367877 0.117877 0.250000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.205517 0.246969 0.958547 O\n0.787646 0.301321 0.013675 O\n0.212354 0.226028 0.513675 O\n0.787646 0.773972 0.486325 O\n0.794483 0.753031 0.041453 O\n0.211578 0.753031 0.458547 O\n0.788422 0.246969 0.541453 O\n0.212354 0.698679 0.986325 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Li-Mn-O-Si",
"density": 3.7393705898719407,
"density_atomic": 0.10238433114618274,
"volume": 136.73967337844908,
"volume_molar": 5.88189686115318,
"formula_full": "Li2 Mn2 Si2 O8",
"formula_reduced": "LiMnSiO4",
"formula_anonymous": "ABCD4",
"energy": -108.51826197,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.643000Z",
"spacegroup": 74
},
{
"id": "mp-753096",
"created_at": "2022-09-04T14:46:57.088912Z",
"structure_string": "Fe2 Co4 O12\n1.0\n2.497214 -4.335429 0.000000\n2.497214 4.335429 0.000000\n0.000000 0.000000 9.581408\nFe Co O\n2 4 12\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.833320 0.166680 0.500000 Co\n0.333320 0.666680 0.000000 Co\n0.666680 0.333320 0.000000 Co\n0.166680 0.833320 0.500000 Co\n0.655379 0.655379 0.099003 O\n0.844621 0.844621 0.599003 O\n0.155379 0.155379 0.400997 O\n0.500037 0.844593 0.400877 O\n0.344621 0.344621 0.900997 O\n0.655407 0.999963 0.900877 O\n0.000037 0.344593 0.099123 O\n0.155407 0.499963 0.599123 O\n0.499963 0.155407 0.599123 O\n0.844593 0.500037 0.400877 O\n0.999963 0.655407 0.900877 O\n0.344593 0.000037 0.099123 O\n",
"nsites": 18,
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"elements": [
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-O",
"density": 4.317431090731955,
"density_atomic": 0.08676115726236881,
"volume": 207.46611234757233,
"volume_molar": 6.941056286039193,
"formula_full": "Fe2 Co4 O12",
"formula_reduced": "Fe(CoO3)2",
"formula_anonymous": "AB2C6",
"energy": -124.35754826,
"energy_per_atom": -6.908752681111111,
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"updated_at": "2021-11-28T01:37:45.218000Z",
"spacegroup": 64
},
{
"id": "mp-753097",
"created_at": "2022-09-04T14:46:27.971316Z",
"structure_string": "Fe6 O3 F9\n1.0\n3.401091 4.669973 0.000000\n-3.401091 4.669973 0.000000\n0.000000 3.186363 6.935789\nFe O F\n6 3 9\ndirect\n0.668182 0.665217 0.832692 Fe\n0.645821 0.689980 0.333000 Fe\n0.310020 0.354179 0.667000 Fe\n0.334783 0.331818 0.167308 Fe\n0.021415 0.978585 0.500000 Fe\n0.031707 0.968293 0.000000 Fe\n0.007160 0.652715 0.670101 O\n0.347285 0.992840 0.329899 O\n0.332980 0.667020 0.000000 O\n0.629384 0.035349 0.666233 F\n0.964651 0.370616 0.333767 F\n0.237632 0.231315 0.969237 F\n0.896488 0.910858 0.303201 F\n0.570221 0.566030 0.635915 F\n0.768685 0.762368 0.030763 F\n0.089142 0.103512 0.696799 F\n0.433970 0.429779 0.364085 F\n0.710472 0.289528 0.000000 F\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.17582767150824,
"density_atomic": 0.08169848724422159,
"volume": 220.32231693828717,
"volume_molar": 7.371177806509432,
"formula_full": "Fe6 O3 F9",
"formula_reduced": "Fe2OF3",
"formula_anonymous": "AB2C3",
"energy": -123.99104437,
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"updated_at": "2021-11-28T01:37:39.850000Z",
"spacegroup": 5
},
{
"id": "mp-753098",
"created_at": "2022-09-04T14:47:57.696346Z",
"structure_string": "Li1 Cu1 F2\n1.0\n5.930801 -1.476912 0.000000\n5.930801 1.476912 0.000000\n5.563015 0.000000 2.531510\nLi Cu F\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.104980 0.104980 0.104980 F\n0.895020 0.895020 0.895020 F\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 4.061967069326879,
"density_atomic": 0.09019498217910835,
"volume": 44.34836510147358,
"volume_molar": 6.67680242792364,
"formula_full": "Li1 Cu1 F2",
"formula_reduced": "LiCuF2",
"formula_anonymous": "ABC2",
"energy": -18.85738931,
"energy_per_atom": -4.7143473275,
"energy_above_hull": null,
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"band_gap": 1.8448,
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"total_magnetization": 0.0005286,
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"updated_at": "2021-11-28T01:38:18.367000Z",
"spacegroup": 166
},
{
"id": "mp-753099",
"created_at": "2022-09-04T14:45:04.930345Z",
"structure_string": "Li3 Co2 Si2 O8\n1.0\n5.056347 0.000000 0.000000\n0.057723 5.339492 0.000000\n0.049734 0.030639 6.430105\nLi Co Si O\n3 2 2 8\ndirect\n0.496531 0.170213 0.994315 Li\n0.994722 0.818351 0.500424 Li\n0.006190 0.346332 0.241333 Li\n0.992610 0.824136 0.984430 Co\n0.499298 0.171309 0.497374 Co\n0.998299 0.322485 0.745744 Si\n0.489111 0.684915 0.247393 Si\n0.105140 0.185352 0.960272 O\n0.676471 0.266020 0.732998 O\n0.056292 0.618594 0.741739 O\n0.125559 0.188786 0.529253 O\n0.592203 0.839906 0.454799 O\n0.593607 0.386431 0.269111 O\n0.163615 0.686484 0.242648 O\n0.612291 0.824577 0.045314 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 3.0881794762865535,
"density_atomic": 0.08640450443231101,
"volume": 173.60206043136267,
"volume_molar": 6.969706960957949,
"formula_full": "Li3 Co2 Si2 O8",
"formula_reduced": "Li3Co2(SiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -106.52493431,
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"updated_at": "2021-11-28T01:36:52.943000Z",
"spacegroup": 1
},
{
"id": "mp-7531",
"created_at": "2022-09-04T14:47:14.941952Z",
"structure_string": "Ca4 Al6 O13\n1.0\n-4.437452 4.437452 4.437452\n4.437452 -4.437452 4.437452\n4.437452 4.437452 -4.437452\nCa Al O\n4 6 13\ndirect\n0.000000 0.692218 0.000000 Ca\n0.692218 0.000000 0.000000 Ca\n0.000000 0.000000 0.692218 Ca\n0.307782 0.307782 0.307782 Ca\n0.750000 0.250000 0.500000 Al\n0.750000 0.500000 0.250000 Al\n0.250000 0.500000 0.750000 Al\n0.500000 0.750000 0.250000 Al\n0.500000 0.250000 0.750000 Al\n0.250000 0.750000 0.500000 Al\n0.000000 0.000000 0.000000 O\n0.549193 0.278963 0.549193 O\n0.721037 0.270230 0.270230 O\n0.270230 0.270230 0.721037 O\n0.729770 0.450807 0.000000 O\n0.000000 0.450807 0.729770 O\n0.000000 0.729770 0.450807 O\n0.278963 0.549193 0.549193 O\n0.549193 0.549193 0.278963 O\n0.450807 0.729770 0.000000 O\n0.270230 0.721037 0.270230 O\n0.450807 0.000000 0.729770 O\n0.729770 0.000000 0.450807 O\n",
"nsites": 23,
"nelements": 3,
"elements": [
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"Al",
"O"
],
"chemical_system": "Al-Ca-O",
"density": 2.518966804328322,
"density_atomic": 0.0658062040437999,
"volume": 349.51111881018767,
"volume_molar": 9.151326759391452,
"formula_full": "Ca4 Al6 O13",
"formula_reduced": "Ca4Al6O13",
"formula_anonymous": "A4B6C13",
"energy": -173.87208351,
"energy_per_atom": -7.559655804782609,
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"updated_at": "2021-11-28T01:38:04.394000Z",
"spacegroup": 217
},
{
"id": "mp-753100",
"created_at": "2022-09-04T14:40:53.618407Z",
"structure_string": "Li8 Ni6 Sn2 P8 O32\n1.0\n4.799768 -0.037025 -0.001084\n-0.081692 10.649146 6.043509\n-0.002728 -0.000859 12.088514\nLi Ni Sn P O\n8 6 2 8 32\ndirect\n0.011938 0.986614 0.507516 Li\n0.011816 0.986666 0.007536 Li\n0.011891 0.986553 0.755863 Li\n0.011777 0.986682 0.255746 Li\n0.501289 0.518450 0.987639 Li\n0.501302 0.518393 0.487652 Li\n0.501200 0.518425 0.743821 Li\n0.501222 0.518385 0.243875 Li\n0.526378 0.780753 0.234559 Ni\n0.015982 0.730394 0.009853 Ni\n0.016062 0.730463 0.509634 Ni\n0.484153 0.214005 0.267978 Ni\n0.484193 0.213951 0.768072 Ni\n0.526835 0.780717 0.734581 Ni\n0.993838 0.280563 0.984765 Sn\n0.993953 0.280508 0.484824 Sn\n0.086845 0.612991 0.818474 P\n0.086788 0.613130 0.318439 P\n0.436762 0.070907 0.089497 P\n0.436809 0.070901 0.589494 P\n0.589867 0.904552 0.922790 P\n0.589866 0.904593 0.422718 P\n0.876942 0.412583 0.168752 P\n0.876942 0.412587 0.668761 P\n0.213660 0.479725 0.884757 O\n0.213966 0.479956 0.384730 O\n0.190215 0.388654 0.180802 O\n0.190201 0.388664 0.680732 O\n0.269033 0.897990 0.926245 O\n0.269054 0.898014 0.426195 O\n0.295949 0.938222 0.655950 O\n0.295695 0.938265 0.155948 O\n0.714632 0.040592 0.354542 O\n0.714809 0.040523 0.854718 O\n0.755292 0.066266 0.091977 O\n0.755417 0.066313 0.591943 O\n0.765450 0.612547 0.818614 O\n0.765459 0.612575 0.318599 O\n0.795171 0.553819 0.098143 O\n0.795085 0.553816 0.598086 O\n0.221426 0.679922 0.681681 O\n0.221298 0.680239 0.181620 O\n0.221316 0.679382 0.888939 O\n0.221491 0.679624 0.388809 O\n0.316578 0.139783 0.950373 O\n0.316553 0.139764 0.450397 O\n0.316683 0.139805 0.159663 O\n0.316697 0.139802 0.659653 O\n0.725720 0.834230 0.856501 O\n0.725726 0.834124 0.356517 O\n0.726801 0.833953 0.059361 O\n0.726733 0.834242 0.559183 O\n0.717250 0.348865 0.100539 O\n0.717206 0.348768 0.600637 O\n0.717365 0.348869 0.300645 O\n0.717412 0.348918 0.800667 O\n",
"nsites": 56,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Ni-O-P-Sn",
"density": 3.7756170935003945,
"density_atomic": 0.09063331414086288,
"volume": 617.8743493034409,
"volume_molar": 6.64451125624773,
"formula_full": "Li8 Ni6 Sn2 P8 O32",
"formula_reduced": "Li4Ni3Sn(PO4)4",
"formula_anonymous": "AB3C4D4E16",
"energy": -390.81033816,
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"updated_at": "2021-11-28T01:34:58.061000Z",
"spacegroup": 6
},
{
"id": "mp-753101",
"created_at": "2022-09-04T14:40:29.687812Z",
"structure_string": "Li16 Mn4 O12 F4\n1.0\n0.000060 0.000032 6.459811\n-0.000018 7.063409 0.000035\n-8.245511 0.000021 -0.000077\nLi Mn O F\n16 4 12 4\ndirect\n0.497368 0.508221 0.338900 Li\n0.497386 0.008200 0.838896 Li\n0.997388 0.491800 0.338894 Li\n0.997369 0.991775 0.838901 Li\n0.997393 0.491800 0.661100 Li\n0.997364 0.991775 0.161094 Li\n0.497364 0.508222 0.661094 Li\n0.497391 0.008201 0.161099 Li\n0.239531 0.727536 0.153255 Li\n0.239544 0.227550 0.653273 Li\n0.739540 0.272436 0.153272 Li\n0.739533 0.772470 0.653251 Li\n0.239532 0.727542 0.846738 Li\n0.239544 0.227557 0.346725 Li\n0.739540 0.272430 0.846728 Li\n0.739534 0.772466 0.346742 Li\n0.278635 0.867972 0.500025 Mn\n0.778673 0.632038 0.000032 Mn\n0.278636 0.367903 0.999996 Mn\n0.778639 0.132137 0.500004 Mn\n0.012576 0.783495 0.999993 O\n0.012841 0.283627 0.499997 O\n0.512726 0.216436 0.000022 O\n0.512621 0.716460 0.499993 O\n0.752159 0.544524 0.214202 O\n0.752157 0.044634 0.714196 O\n0.252153 0.455386 0.214220 O\n0.252152 0.955401 0.714205 O\n0.252153 0.455386 0.785775 O\n0.252149 0.955413 0.285747 O\n0.752145 0.544574 0.785741 O\n0.752171 0.044624 0.285903 O\n0.980526 0.210003 0.999997 F\n0.980524 0.709993 0.499996 F\n0.480520 0.790007 0.999996 F\n0.480523 0.290005 0.499997 F\n",
"nsites": 36,
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"elements": [
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],
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"density": 2.642866499906407,
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"volume": 376.22854360916494,
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"formula_full": "Li16 Mn4 O12 F4",
"formula_reduced": "Li4MnO3F",
"formula_anonymous": "ABC3D4",
"energy": -215.26775361,
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"updated_at": "2021-11-28T01:34:47.374000Z",
"spacegroup": 36
},
{
"id": "mp-753102",
"created_at": "2022-09-04T14:41:47.518561Z",
"structure_string": "La2 Bi4 O9\n1.0\n4.040900 0.000000 0.000000\n-0.029308 7.009111 0.000000\n-1.832311 -1.125273 9.185029\nLa Bi O\n2 4 9\ndirect\n0.495186 0.494452 0.017731 La\n0.977726 0.997716 0.990557 La\n0.836529 0.599759 0.675977 Bi\n0.627066 0.895044 0.327102 Bi\n0.350637 0.122026 0.657337 Bi\n0.174129 0.362206 0.345152 Bi\n0.584203 0.555379 0.296725 O\n0.527566 0.854080 0.092611 O\n0.952464 0.635964 0.906918 O\n0.796251 0.925857 0.703131 O\n0.656085 0.224779 0.485519 O\n0.110959 0.028065 0.280672 O\n0.438644 0.159802 0.895442 O\n0.035906 0.333044 0.107270 O\n0.365599 0.454839 0.709715 O\n",
"nsites": 15,
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"elements": [
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],
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"density": 8.028121881449833,
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"formula_reduced": "La2Bi4O9",
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"updated_at": "2021-11-28T01:35:27.348000Z",
"spacegroup": 1
},
{
"id": "mp-753103",
"created_at": "2022-09-04T14:43:42.149174Z",
"structure_string": "Li2 Co2 C4 O12\n1.0\n2.340447 1.038957 -3.849839\n0.030914 4.233798 3.875856\n7.049660 -0.996880 3.877988\nLi Co C O\n2 2 4 12\ndirect\n0.000021 0.000004 0.000013 Li\n0.499979 0.999996 0.499987 Li\n0.750000 0.500000 0.750000 Co\n0.250000 0.500000 0.250000 Co\n0.865398 0.731574 0.380004 C\n0.365483 0.731587 0.880025 C\n0.634602 0.268426 0.119996 C\n0.134517 0.268414 0.619975 C\n0.910097 0.263786 0.128454 O\n0.409975 0.263694 0.628461 O\n0.496234 0.735499 0.020046 O\n0.996146 0.735504 0.520041 O\n0.020930 0.730786 0.244565 O\n0.520953 0.730704 0.744583 O\n0.479070 0.269214 0.255435 O\n0.979047 0.269296 0.755417 O\n0.003766 0.264501 0.479954 O\n0.503854 0.264496 0.979959 O\n0.589903 0.736214 0.371547 O\n0.090025 0.736306 0.871539 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"C",
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],
"chemical_system": "C-Co-Li-O",
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"formula_full": "Li2 Co2 C4 O12",
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"updated_at": "2021-11-28T01:36:19.460000Z",
"spacegroup": 148
},
{
"id": "mp-753104",
"created_at": "2022-09-04T14:41:49.965451Z",
"structure_string": "Li4 Fe3 Cu1 O8\n1.0\n5.183179 -2.966311 0.000000\n5.183179 2.966311 0.000000\n3.485572 0.000000 4.849241\nLi Fe Cu O\n4 3 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Cu\n0.256520 0.256520 0.256520 O\n0.742360 0.243984 0.243984 O\n0.756016 0.257640 0.756016 O\n0.756016 0.756016 0.257640 O\n0.243984 0.243984 0.742360 O\n0.243984 0.742360 0.243984 O\n0.257640 0.756016 0.756016 O\n0.743480 0.743480 0.743480 O\n",
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"elements": [
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],
"chemical_system": "Cu-Fe-Li-O",
"density": 4.307884421692402,
"density_atomic": 0.10730089116573956,
"volume": 149.1133934319894,
"volume_molar": 5.612386527804373,
"formula_full": "Li4 Fe3 Cu1 O8",
"formula_reduced": "Li4Fe3CuO8",
"formula_anonymous": "AB3C4D8",
"energy": -105.28267302,
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"energy_uncorrected": -93.01867302,
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"updated_at": "2021-11-28T01:35:30.619000Z",
"spacegroup": 166
}
]
}