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{
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{
"id": "jvasp-97788",
"created_at": "2022-09-04T14:36:02.935448Z",
"updated_at": "2022-09-04T14:36:02.935467Z",
"structure_string": "Li2 Cr2 P4 O14\n1.0\n4.792499 -0.025563 0.000000\n-2.287670 6.575683 0.000000\n0.000000 0.000000 7.989270\nLi Cr P O\n2 2 4 14\ndirect\n0.181651 0.180616 0.880555 Li\n0.818349 0.819384 0.380555 Li\n0.780470 0.769837 0.748858 Cr\n0.219530 0.230163 0.248858 Cr\n0.800503 0.416453 0.466331 P\n0.199497 0.583547 0.966331 P\n0.402964 0.019639 0.568778 P\n0.597036 0.980361 0.068778 P\n0.395968 0.110374 0.065099 O\n0.814248 0.023591 0.215176 O\n0.185752 0.976409 0.715175 O\n0.749861 0.989663 0.898826 O\n0.250139 0.010337 0.398826 O\n0.924386 0.638614 0.929762 O\n0.396440 0.746634 0.102263 O\n0.123670 0.379324 0.057024 O\n0.876330 0.620676 0.557024 O\n0.384626 0.584311 0.809627 O\n0.615374 0.415689 0.309628 O\n0.604032 0.889626 0.565099 O\n0.603561 0.253366 0.602263 O\n0.075614 0.361386 0.429762 O\n",
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{
"id": "jvasp-57802",
"created_at": "2022-09-04T14:37:58.404486Z",
"updated_at": "2022-09-04T14:37:58.404513Z",
"structure_string": "K2 Fe2 F8\n1.0\n3.987471 0.000000 -0.000000\n-1.993736 5.982370 -0.000000\n0.000000 0.000000 7.732994\nK Fe F\n2 2 8\ndirect\n0.727707 0.455414 0.750000 K\n0.272292 0.544586 0.250000 K\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.154254 0.308509 0.553309 F\n0.845745 0.691491 0.446690 F\n0.845745 0.691491 0.053309 F\n0.154254 0.308509 0.946690 F\n0.500000 -0.000000 0.000000 F\n0.500000 -0.000000 0.500000 F\n0.958166 0.916336 0.750000 F\n0.041833 0.083664 0.250000 F\n",
"nsites": 12,
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"elements": [
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"density": 3.07748871138569,
"density_atomic": 0.06505231635497377,
"volume": 184.4669132843646,
"volume_molar": 9.257380978009648,
"formula_full": "K2 Fe2 F8",
"formula_reduced": "KFeF4",
"formula_anonymous": "ABC4",
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"spacegroup": 63
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{
"id": "jvasp-42908",
"created_at": "2022-09-04T14:38:09.701272Z",
"updated_at": "2022-09-04T14:38:09.701297Z",
"structure_string": "Li2 Mn2 P2 O8\n1.0\n4.989563 0.000000 -0.000000\n-2.494781 1.440362 7.850820\n2.494781 -4.321088 -0.000000\nLi Mn P O\n2 2 2 8\ndirect\n0.141710 0.425130 0.141710 Li\n0.433798 0.301397 0.433799 Li\n0.012989 0.038966 0.012989 Mn\n0.562516 0.687547 0.562517 Mn\n0.864430 0.593290 0.864431 P\n0.711072 0.133220 0.711073 P\n0.149437 0.531427 0.557581 O\n0.017923 0.195084 0.751094 O\n0.426066 0.195084 0.017924 O\n0.645623 0.936870 0.645625 O\n0.824407 0.531427 0.149437 O\n0.557580 0.531427 0.824408 O\n0.751093 0.195084 0.426066 O\n0.929879 0.789639 0.929881 O\n",
"nsites": 14,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.07747193765531,
"density_atomic": 0.08270988063129714,
"volume": 169.2663547951301,
"volume_molar": 7.281041532202675,
"formula_full": "Li2 Mn2 P2 O8",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 148
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{
"id": "jvasp-120103",
"created_at": "2022-09-04T14:38:52.253977Z",
"updated_at": "2022-09-04T14:38:52.254002Z",
"structure_string": "Y1 Cl2 O1\n1.0\n-1.990119 2.130929 5.592517\n1.990119 -2.130929 5.592517\n1.990119 2.130929 -5.592517\nY Cl O\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Y\n0.162453 0.662454 0.500001 Cl\n0.837548 0.337547 0.500001 Cl\n0.500001 -0.000000 0.500001 O\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.042164277339367416,
"volume": 94.86703561418163,
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"formula_full": "Y1 Cl2 O1",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
},
{
"id": "jvasp-35128",
"created_at": "2022-09-04T14:37:32.730891Z",
"updated_at": "2022-09-04T14:37:32.730909Z",
"structure_string": "Ca4 Si2 O8\n1.0\n5.760667 0.000000 0.000000\n-2.880333 4.587109 0.000000\n0.000000 0.000000 7.035019\nCa Si O\n4 2 8\ndirect\n0.679326 0.358650 0.335730 Ca\n0.320676 0.641350 0.835730 Ca\n-0.000008 -0.000017 0.085695 Ca\n0.000008 0.000017 0.585695 Ca\n0.649857 0.299712 0.835713 Si\n0.350145 0.700288 0.335713 Si\n0.752914 0.505826 0.025005 O\n0.247087 0.494174 0.525005 O\n0.752957 0.505912 0.646461 O\n0.309245 0.077364 0.835698 O\n0.768120 0.077364 0.835698 O\n0.247045 0.494088 0.146461 O\n0.690756 0.922636 0.335698 O\n0.231881 0.922636 0.335698 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Ca-O-Si",
"density": 3.0770441997711897,
"density_atomic": 0.0753097021031645,
"volume": 185.899022423722,
"volume_molar": 7.99650057272893,
"formula_full": "Ca4 Si2 O8",
"formula_reduced": "Ca2SiO4",
"formula_anonymous": "AB2C4",
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"spacegroup": 63
},
{
"id": "jvasp-35980",
"created_at": "2022-09-04T14:37:14.061004Z",
"updated_at": "2022-09-04T14:37:14.061028Z",
"structure_string": "K2 Co2 Cl6\n1.0\n5.869901 -0.027073 3.294910\n1.916471 5.548297 3.294910\n-0.038180 -0.027073 6.731323\nK Co Cl\n2 2 6\ndirect\n0.255697 0.255698 0.255697 K\n0.755696 0.755698 0.755696 K\n0.005678 0.005678 0.005678 Co\n0.505678 0.505679 0.505678 Co\n0.255731 0.804685 0.706709 Cl\n0.804683 0.706710 0.255731 Cl\n0.706709 0.255733 0.804683 Cl\n0.206709 0.304685 0.755731 Cl\n0.755731 0.206710 0.304683 Cl\n0.304683 0.755733 0.206709 Cl\n",
"nsites": 10,
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"elements": [
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"chemical_system": "Cl-Co-K",
"density": 3.07664767654121,
"density_atomic": 0.04532501715273256,
"volume": 220.62870856292923,
"volume_molar": 13.286571386629772,
"formula_full": "K2 Co2 Cl6",
"formula_reduced": "KCoCl3",
"formula_anonymous": "ABC3",
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"spacegroup": 167
},
{
"id": "jvasp-116884",
"created_at": "2022-09-04T14:38:44.872913Z",
"updated_at": "2022-09-04T14:38:44.872940Z",
"structure_string": "Li4 Fe4 Si4 O16\n1.0\n5.006858 -0.000000 0.000000\n0.000000 6.275739 0.000000\n-0.000000 -0.000000 10.641255\nLi Fe Si O\n4 4 4 16\ndirect\n0.153333 0.711041 0.167259 Li\n0.346667 0.711041 0.667260 Li\n0.653333 0.211041 0.332741 Li\n0.846667 0.211041 0.832741 Li\n0.156449 0.960955 0.418862 Fe\n0.343551 0.960955 0.918862 Fe\n0.656449 0.460955 0.081139 Fe\n0.843552 0.460955 0.581139 Fe\n0.848256 0.707793 0.834610 Si\n0.651744 0.707793 0.334610 Si\n0.348256 0.207793 0.665391 Si\n0.151744 0.207793 0.165391 Si\n0.785171 0.925512 0.395015 O\n0.764185 0.492219 0.913773 O\n0.735816 0.492219 0.413773 O\n0.714830 0.925512 0.895015 O\n0.739443 0.684526 0.688917 O\n0.675576 0.232367 0.664201 O\n0.324424 0.732367 0.335799 O\n0.239443 0.184526 0.811084 O\n0.285171 0.425511 0.104986 O\n0.264184 0.992219 0.586227 O\n0.235816 0.992219 0.086227 O\n0.214829 0.425511 0.604986 O\n0.760558 0.684526 0.188917 O\n0.175576 0.732367 0.835799 O\n0.260557 0.184526 0.311083 O\n0.824424 0.232367 0.164201 O\n",
"nsites": 28,
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"elements": [
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"O"
],
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"density": 3.076457109985726,
"density_atomic": 0.08374040034705135,
"volume": 334.3666842283723,
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"formula_full": "Li4 Fe4 Si4 O16",
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{
"id": "jvasp-29328",
"created_at": "2022-09-04T14:37:02.388347Z",
"updated_at": "2022-09-04T14:37:02.388375Z",
"structure_string": "Ni1 Cl2 O8\n1.0\n4.459784 -0.043479 6.171837\n1.965009 4.003786 6.171838\n-0.070537 -0.043480 7.614216\nNi Cl O\n1 2 8\ndirect\n0.000000 0.000000 0.000000 Ni\n0.251502 0.251503 0.251503 Cl\n0.748496 0.748498 0.748498 Cl\n0.262894 0.991332 0.573021 O\n0.573019 0.262895 0.991333 O\n0.991330 0.573021 0.262896 O\n0.737104 0.008669 0.426981 O\n0.426979 0.737106 0.008669 O\n0.008668 0.426980 0.737106 O\n0.185230 0.185231 0.185231 O\n0.814768 0.814770 0.814771 O\n",
"nsites": 11,
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"elements": [
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],
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"density": 3.0763888694389374,
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"volume": 139.04155644770987,
"volume_molar": 7.61207113106904,
"formula_full": "Ni1 Cl2 O8",
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"spacegroup": 148
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{
"id": "jvasp-3522",
"created_at": "2022-09-04T14:36:46.593416Z",
"updated_at": "2022-09-04T14:36:46.593440Z",
"structure_string": "Zn2 Cl4\n1.0\n4.820215 -0.000000 -2.229667\n-1.031368 4.708582 -2.229667\n0.047583 0.059133 6.428000\nZn Cl\n2 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.249999 0.749999 0.499999 Zn\n0.378558 0.375000 0.249999 Cl\n0.124999 0.621440 0.749999 Cl\n0.624999 0.128558 0.749999 Cl\n0.871440 0.874999 0.249999 Cl\n",
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"volume": 147.16338163997176,
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"formula_full": "Zn2 Cl4",
"formula_reduced": "ZnCl2",
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"spacegroup": 122
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{
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"created_at": "2022-09-04T14:36:44.026796Z",
"updated_at": "2022-09-04T14:36:44.026806Z",
"structure_string": "Li4 Mn2 F8\n1.0\n0.000000 3.224800 -0.017836\n9.647953 0.000000 0.000000\n0.000000 -0.028027 -5.024792\nLi Mn F\n4 2 8\ndirect\n0.499998 0.818284 0.482830 Li\n0.500001 0.318284 0.017170 Li\n0.499998 0.681716 0.982830 Li\n0.500001 0.181716 0.517170 Li\n-0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000009 0.373478 0.170537 F\n0.000009 0.126522 0.670537 F\n0.500002 0.628316 0.346396 F\n0.500002 0.871683 0.846396 F\n0.499998 0.128316 0.153604 F\n0.499997 0.371683 0.653604 F\n-0.000010 0.873478 0.329463 F\n-0.000010 0.626522 0.829463 F\n",
"nsites": 14,
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"density": 3.0762325668652184,
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"volume": 156.3397636084383,
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"formula_full": "Li4 Mn2 F8",
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{
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"created_at": "2022-09-04T14:36:37.010823Z",
"updated_at": "2022-09-04T14:36:37.010848Z",
"structure_string": "K2 Na1 Ta1 Cl6\n1.0\n6.260590 -0.000000 3.614553\n2.086863 5.902541 3.614553\n-0.000000 -0.000000 7.229106\nK Na Ta Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Ta\n0.741213 0.741213 0.258787 Cl\n0.741213 0.258787 0.258787 Cl\n0.258787 0.258787 0.741213 Cl\n0.741213 0.258787 0.741213 Cl\n0.258787 0.741213 0.258787 Cl\n0.258787 0.741213 0.741213 Cl\n",
"nsites": 10,
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],
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"density_atomic": 0.037433560022508756,
"volume": 267.1399672910354,
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"formula_full": "K2 Na1 Ta1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-118090",
"created_at": "2022-09-04T14:38:50.546986Z",
"updated_at": "2022-09-04T14:38:50.547013Z",
"structure_string": "Sc2 N2 Cl2\n1.0\n1.796615 1.037276 9.117538\n-1.796615 1.037276 9.117538\n-0.000000 -2.074552 9.117538\nSc N Cl\n2 2 2\ndirect\n0.115970 0.115970 0.115969 Sc\n0.884033 0.884033 0.884028 Sc\n0.196429 0.196429 0.196428 N\n0.803573 0.803573 0.803569 N\n0.387090 0.387090 0.387088 Cl\n0.612913 0.612913 0.612910 Cl\n",
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],
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"volume": 101.94787628010323,
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"formula_full": "Sc2 N2 Cl2",
"formula_reduced": "ScNCl",
"formula_anonymous": "ABC",
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"spacegroup": 166
}
]
}