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{
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{
"id": "mp-1639253",
"created_at": "2022-09-04T14:39:47.618498Z",
"structure_string": "Li4 Ni8 O12\n1.0\n-1.697696 4.087017 2.521670\n-0.863909 4.328259 -2.509932\n-8.449405 -4.048229 -2.532394\nLi Ni O\n4 8 12\ndirect\n0.912482 0.677525 0.753373 Li\n0.420799 0.655903 0.246624 Li\n0.253627 0.994688 0.752736 Li\n0.079697 0.338703 0.247280 Li\n0.333274 0.332766 0.000322 Ni\n0.000057 0.000592 0.999712 Ni\n0.582174 0.335905 0.751119 Ni\n0.751051 0.997437 0.248888 Ni\n0.166714 0.666725 0.499955 Ni\n0.666715 0.666538 0.000009 Ni\n0.833781 0.332687 0.498935 Ni\n0.499468 0.000766 0.501081 Ni\n0.932180 0.360519 0.882768 O\n0.205394 0.355171 0.615559 O\n0.127857 0.978138 0.384491 O\n0.401382 0.972577 0.117123 O\n0.621676 0.008848 0.873200 O\n0.865117 0.010128 0.623609 O\n0.468196 0.323284 0.376405 O\n0.711666 0.324453 0.126812 O\n0.323123 0.662478 0.884088 O\n0.515276 0.660549 0.613494 O\n0.818038 0.672837 0.386528 O\n0.010259 0.670785 0.115889 O\n",
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"formula_full": "Li4 Ni8 O12",
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"spacegroup": 2
},
{
"id": "mp-1096458",
"created_at": "2022-09-04T14:39:47.711976Z",
"structure_string": "Na1 Tl1 Cd2\n1.0\n-6.044578 6.146596 8.418492\n6.044578 -6.146596 8.418492\n6.044578 6.146596 -8.418492\nNa Tl Cd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Tl\n0.000000 0.249998 0.249998 Cd\n0.000000 0.750002 0.750002 Cd\n",
"nsites": 4,
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"elements": [
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"Tl",
"Cd"
],
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"formula_full": "Na1 Tl1 Cd2",
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"updated_at": "2021-11-28T01:34:28.332000Z",
"spacegroup": 71
},
{
"id": "mp-764524",
"created_at": "2022-09-04T14:39:47.808693Z",
"structure_string": "Li3 Fe8 B8 O24\n1.0\n-5.233456 0.000000 0.000000\n-0.093405 -9.166663 0.000000\n2.606457 4.404085 10.109838\nLi Fe B O\n3 8 8 24\ndirect\n0.290264 0.275781 0.914134 Li\n0.485651 0.504460 0.655272 Li\n0.976352 0.000179 0.649527 Li\n0.021531 0.349102 0.370391 Fe\n0.258203 0.931027 0.882352 Fe\n0.465024 0.156070 0.623735 Fe\n0.243721 0.566527 0.139754 Fe\n0.771074 0.442790 0.886324 Fe\n0.520070 0.853813 0.374328 Fe\n0.975354 0.649138 0.627258 Fe\n0.737191 0.064197 0.124765 Fe\n0.031769 0.693164 0.387673 B\n0.256105 0.590763 0.865092 B\n0.477675 0.813442 0.625786 B\n0.238045 0.899624 0.133459 B\n0.527508 0.187398 0.377054 B\n0.768879 0.114084 0.877868 B\n0.970289 0.319418 0.631724 B\n0.727774 0.387052 0.120770 B\n0.018320 0.096506 0.857496 O\n0.110730 0.695322 0.820223 O\n0.144777 0.496512 0.914335 O\n0.098227 0.192221 0.636550 O\n0.071673 0.424174 0.584255 O\n0.230387 0.830378 0.659190 O\n0.266381 0.680186 0.349350 O\n0.509876 0.574052 0.852582 O\n0.616946 0.226294 0.841615 O\n0.462800 0.074933 0.421771 O\n0.376077 0.310462 0.383575 O\n0.651664 0.026857 0.929958 O\n0.369444 0.986641 0.084705 O\n0.615968 0.686037 0.630524 O\n0.579247 0.926013 0.590992 O\n0.381561 0.795212 0.180312 O\n0.464643 0.380095 0.103295 O\n0.738543 0.353859 0.674233 O\n0.759682 0.175263 0.332471 O\n0.960328 0.575800 0.430181 O\n0.874720 0.811705 0.389827 O\n0.858912 0.484010 0.078564 O\n0.884091 0.290980 0.175683 O\n0.979495 0.916801 0.132444 O\n",
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"density": 3.211693566528414,
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"formula_full": "Li3 Fe8 B8 O24",
"formula_reduced": "Li3Fe8(BO3)8",
"formula_anonymous": "A3B8C8D24",
"energy": -342.30398137,
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"updated_at": "2021-11-28T01:34:24.993000Z",
"spacegroup": 1
},
{
"id": "mp-1110994",
"created_at": "2022-09-04T14:39:47.815287Z",
"structure_string": "Na2 Lu1 Cu1 Cl6\n1.0\n0.000000 5.074439 5.074439\n5.074439 0.000000 5.074439\n5.074439 5.074439 0.000000\nNa Lu Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Cu\n0.747410 0.252590 0.252590 Cl\n0.252590 0.252590 0.747410 Cl\n0.252590 0.747410 0.747410 Cl\n0.252590 0.747410 0.252590 Cl\n0.747410 0.252590 0.747410 Cl\n0.747410 0.747410 0.252590 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Na",
"Lu",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Lu-Na",
"density": 3.159332377704439,
"density_atomic": 0.038265368123207334,
"volume": 261.33290989915133,
"volume_molar": 15.737835686330866,
"formula_full": "Na2 Lu1 Cu1 Cl6",
"formula_reduced": "Na2LuCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -41.65678964999999,
"energy_per_atom": -4.165678965,
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"updated_at": "2021-11-28T01:34:37.317000Z",
"spacegroup": 225
},
{
"id": "mp-559295",
"created_at": "2022-09-04T14:39:47.606436Z",
"structure_string": "Fe8 P8 O32\n1.0\n8.920973 0.000000 0.000000\n0.000000 9.350211 0.000000\n0.000000 0.000000 9.788314\nFe P O\n8 8 32\ndirect\n0.064131 0.214233 0.603520 Fe\n0.435869 0.785767 0.103520 Fe\n0.435869 0.714233 0.603520 Fe\n0.564131 0.214233 0.896480 Fe\n0.064131 0.285767 0.103520 Fe\n0.564131 0.285767 0.396480 Fe\n0.935869 0.785767 0.396480 Fe\n0.935869 0.714233 0.896480 Fe\n0.619743 0.620259 0.328144 P\n0.380257 0.120259 0.171856 P\n0.119743 0.879741 0.671856 P\n0.380257 0.379741 0.671856 P\n0.619743 0.879741 0.828144 P\n0.880257 0.379741 0.828144 P\n0.880257 0.120259 0.328144 P\n0.119743 0.620259 0.171856 P\n0.601500 0.695781 0.188533 O\n0.886177 0.543097 0.805555 O\n0.510170 0.168010 0.077074 O\n0.489830 0.668010 0.422926 O\n0.113823 0.043097 0.694445 O\n0.510170 0.331990 0.577074 O\n0.989830 0.831990 0.577074 O\n0.271981 0.659366 0.107260 O\n0.898500 0.195781 0.188533 O\n0.010170 0.331990 0.922926 O\n0.728019 0.159366 0.392740 O\n0.101500 0.695781 0.311467 O\n0.398500 0.195781 0.311467 O\n0.601500 0.804219 0.688533 O\n0.489830 0.831990 0.922926 O\n0.228019 0.159366 0.107260 O\n0.113823 0.456903 0.194445 O\n0.228019 0.340634 0.607260 O\n0.010170 0.168010 0.422926 O\n0.728019 0.340634 0.892740 O\n0.271981 0.840634 0.607260 O\n0.386177 0.956903 0.194445 O\n0.898500 0.304219 0.688533 O\n0.886177 0.956903 0.305555 O\n0.771981 0.840634 0.892740 O\n0.771981 0.659366 0.392740 O\n0.989830 0.668010 0.077074 O\n0.613823 0.043097 0.805555 O\n0.613823 0.456903 0.305555 O\n0.398500 0.304219 0.811467 O\n0.386177 0.543097 0.694445 O\n0.101500 0.804219 0.811467 O\n",
"nsites": 48,
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"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.45383872488066,
"density_atomic": 0.058789492118939954,
"volume": 816.4724386951465,
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"formula_full": "Fe8 P8 O32",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
"energy": -381.05209199,
"energy_per_atom": -7.938585249791667,
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"updated_at": "2021-11-28T01:34:40.013000Z",
"spacegroup": 61
},
{
"id": "mp-775448",
"created_at": "2022-09-04T14:39:47.612973Z",
"structure_string": "Li8 Ti12 Ni4 O32\n1.0\n8.442835 0.000000 0.000000\n0.000000 8.442835 0.000000\n0.000000 0.000000 8.442835\nLi Ti Ni O\n8 12 4 32\ndirect\n0.126411 0.873589 0.373589 Li\n0.247322 0.747322 0.752678 Li\n0.252678 0.252678 0.252678 Li\n0.373589 0.126411 0.873589 Li\n0.626411 0.626411 0.626411 Li\n0.747322 0.752678 0.247322 Li\n0.752678 0.247322 0.747322 Li\n0.873589 0.373589 0.126411 Li\n0.116613 0.621653 0.129402 Ti\n0.121653 0.370598 0.883387 Ti\n0.129402 0.116613 0.621653 Ti\n0.370598 0.883387 0.121653 Ti\n0.378347 0.629402 0.383387 Ti\n0.383387 0.378347 0.629402 Ti\n0.616613 0.878347 0.870598 Ti\n0.621653 0.129402 0.116613 Ti\n0.629402 0.383387 0.378347 Ti\n0.870598 0.616613 0.878347 Ti\n0.878347 0.870598 0.616613 Ti\n0.883387 0.121653 0.370598 Ti\n0.002796 0.497204 0.502796 Ni\n0.497204 0.502796 0.002796 Ni\n0.502796 0.002796 0.497204 Ni\n0.997204 0.997204 0.997204 Ni\n0.108140 0.125484 0.391224 O\n0.108776 0.891860 0.625484 O\n0.110869 0.610869 0.889131 O\n0.125484 0.391224 0.108140 O\n0.126507 0.144073 0.858981 O\n0.137667 0.362333 0.637667 O\n0.141019 0.626507 0.355927 O\n0.144073 0.858981 0.126507 O\n0.355927 0.141019 0.626507 O\n0.358981 0.373493 0.855927 O\n0.362333 0.637667 0.137667 O\n0.373493 0.855927 0.358981 O\n0.374516 0.608776 0.608140 O\n0.389131 0.389131 0.389131 O\n0.391224 0.108140 0.125484 O\n0.391860 0.874516 0.891224 O\n0.608140 0.374516 0.608776 O\n0.608776 0.608140 0.374516 O\n0.610869 0.889131 0.110869 O\n0.625484 0.108776 0.891860 O\n0.626507 0.355927 0.141019 O\n0.637667 0.137667 0.362333 O\n0.641019 0.873493 0.644073 O\n0.644073 0.641019 0.873493 O\n0.855927 0.358981 0.373493 O\n0.858981 0.126507 0.144073 O\n0.862333 0.862333 0.862333 O\n0.873493 0.644073 0.641019 O\n0.874516 0.891224 0.391860 O\n0.889131 0.110869 0.610869 O\n0.891224 0.391860 0.874516 O\n0.891860 0.625484 0.108776 O\n",
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],
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"volume": 601.8176292933226,
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"formula_full": "Li8 Ti12 Ni4 O32",
"formula_reduced": "Li2Ti3NiO8",
"formula_anonymous": "AB2C3D8",
"energy": -451.25873946,
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"updated_at": "2021-11-28T01:34:39.919000Z",
"spacegroup": 198
},
{
"id": "mp-1183858",
"created_at": "2022-09-04T14:39:47.617322Z",
"structure_string": "Ce1 S3\n1.0\n-1.966317 1.966317 4.937449\n1.966317 -1.966317 4.937449\n1.966317 1.966317 -4.937449\nCe S\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 S\n0.250000 0.750000 0.500000 S\n0.500000 0.500000 0.000000 S\n",
"nsites": 4,
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"elements": [
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],
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"formula_full": "Ce1 S3",
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"updated_at": "2021-11-28T01:34:28.237000Z",
"spacegroup": 139
},
{
"id": "mp-1177976",
"created_at": "2022-09-04T14:39:47.617891Z",
"structure_string": "Li8 Fe4 Co12 O32\n1.0\n8.134410 0.005274 0.007608\n0.005220 8.098510 0.009477\n0.007505 0.009465 8.084136\nLi Fe Co O\n8 4 12 32\ndirect\n0.000150 0.998837 0.001561 Li\n0.250349 0.248184 0.248356 Li\n0.248478 0.749284 0.746952 Li\n0.498388 0.001206 0.502743 Li\n0.498582 0.501772 0.003390 Li\n0.749932 0.247862 0.747713 Li\n0.749949 0.750192 0.245916 Li\n0.001914 0.502413 0.503743 Li\n0.125995 0.875338 0.375049 Fe\n0.374843 0.124255 0.874855 Fe\n0.627589 0.626006 0.627339 Fe\n0.875139 0.375819 0.124987 Fe\n0.124325 0.126507 0.624826 Co\n0.125263 0.376864 0.872576 Co\n0.126221 0.623609 0.124632 Co\n0.372237 0.372994 0.622504 Co\n0.373198 0.622384 0.372418 Co\n0.375806 0.874377 0.125323 Co\n0.621546 0.371812 0.374881 Co\n0.624629 0.124013 0.125861 Co\n0.627694 0.875481 0.877801 Co\n0.874058 0.124337 0.378034 Co\n0.876147 0.878049 0.626305 Co\n0.877717 0.627396 0.876157 Co\n0.108394 0.111975 0.386944 O\n0.112714 0.889290 0.606835 O\n0.113266 0.609949 0.887074 O\n0.136681 0.141651 0.863999 O\n0.112188 0.385120 0.107878 O\n0.137713 0.363232 0.640034 O\n0.141761 0.638330 0.363510 O\n0.138270 0.861551 0.142507 O\n0.359226 0.136723 0.640023 O\n0.359194 0.363182 0.861313 O\n0.361627 0.638923 0.140523 O\n0.380974 0.609574 0.603101 O\n0.361562 0.859277 0.363384 O\n0.386727 0.385299 0.386042 O\n0.389789 0.111860 0.110243 O\n0.390379 0.887002 0.887397 O\n0.607919 0.377676 0.603810 O\n0.605159 0.603463 0.372999 O\n0.610642 0.888426 0.110745 O\n0.638065 0.362155 0.141347 O\n0.613026 0.109803 0.888159 O\n0.638742 0.139019 0.363271 O\n0.641217 0.873767 0.645624 O\n0.641272 0.644732 0.875179 O\n0.859315 0.359967 0.366151 O\n0.861968 0.138490 0.142117 O\n0.863290 0.863087 0.862539 O\n0.888499 0.892369 0.384322 O\n0.868556 0.642279 0.639156 O\n0.890151 0.116292 0.608368 O\n0.890898 0.387918 0.887134 O\n0.890665 0.608769 0.114491 O\n",
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"elements": [
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"O"
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"density": 4.671136238236375,
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"volume": 532.5539856401808,
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"formula_full": "Li8 Fe4 Co12 O32",
"formula_reduced": "Li2FeCo3O8",
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"energy": -378.96243505,
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},
{
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{
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{
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"structure_string": "Er1 Mg1 Zn2\n1.0\n0.000000 3.396180 3.396180\n3.396180 0.000000 3.396180\n3.396180 3.396180 0.000000\nEr Mg Zn\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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}