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{
"id": "mp-16699",
"created_at": "2022-09-04T14:44:56.023476Z",
"structure_string": "Li24 Gd4 B12 O36\n1.0\n16.604852 0.000000 0.000000\n0.000000 6.762531 0.000000\n0.000000 1.949207 7.038297\nLi Gd B O\n24 4 12 36\ndirect\n0.035087 0.444550 0.693288 Li\n0.552140 0.583064 0.861189 Li\n0.052140 0.916936 0.138811 Li\n0.447860 0.416936 0.138811 Li\n0.496308 0.824220 0.071551 Li\n0.996308 0.675780 0.928449 Li\n0.503692 0.175780 0.928449 Li\n0.003692 0.324220 0.071551 Li\n0.530044 0.329899 0.546684 Li\n0.030044 0.170101 0.453316 Li\n0.469956 0.670101 0.453316 Li\n0.969956 0.829899 0.546684 Li\n0.794306 0.134383 0.714172 Li\n0.294306 0.365617 0.285828 Li\n0.205694 0.865617 0.285828 Li\n0.705694 0.634383 0.714172 Li\n0.535087 0.055450 0.306712 Li\n0.947860 0.083064 0.861189 Li\n0.464913 0.944550 0.693288 Li\n0.964913 0.555450 0.306712 Li\n0.704225 0.046884 0.439166 Li\n0.204225 0.453116 0.560834 Li\n0.295775 0.953116 0.560834 Li\n0.795775 0.546884 0.439166 Li\n0.810386 0.347301 0.079553 Gd\n0.310386 0.152699 0.920447 Gd\n0.189614 0.652699 0.920447 Gd\n0.689614 0.847301 0.079553 Gd\n0.135094 0.161767 0.917246 B\n0.864906 0.838233 0.082754 B\n0.364906 0.661767 0.917246 B\n0.635094 0.338233 0.082754 B\n0.614468 0.688666 0.440328 B\n0.114468 0.811334 0.559672 B\n0.385532 0.311334 0.559672 B\n0.885532 0.188666 0.440328 B\n0.880074 0.500449 0.712428 B\n0.380074 0.999551 0.287572 B\n0.119926 0.499551 0.287572 B\n0.619926 0.000449 0.712428 B\n0.673295 0.526270 0.004076 O\n0.173295 0.973730 0.995924 O\n0.684451 0.167147 0.149085 O\n0.326705 0.473730 0.995924 O\n0.577649 0.576785 0.604868 O\n0.077649 0.923215 0.395132 O\n0.422351 0.423215 0.395132 O\n0.922351 0.076785 0.604868 O\n0.696992 0.726470 0.423952 O\n0.196992 0.773530 0.576048 O\n0.303008 0.273530 0.576048 O\n0.803008 0.226470 0.423952 O\n0.931852 0.270774 0.277928 O\n0.431852 0.229226 0.722072 O\n0.068148 0.729226 0.722072 O\n0.568148 0.770774 0.277928 O\n0.912230 0.587156 0.536547 O\n0.412230 0.912844 0.463453 O\n0.087770 0.412844 0.463453 O\n0.587770 0.087156 0.536547 O\n0.701177 0.944499 0.737539 O\n0.201177 0.555501 0.262461 O\n0.298823 0.055501 0.262461 O\n0.798823 0.444499 0.737539 O\n0.926908 0.459502 0.877265 O\n0.426908 0.040498 0.122735 O\n0.073092 0.540498 0.122735 O\n0.573092 0.959502 0.877265 O\n0.946857 0.823843 0.085844 O\n0.446857 0.676157 0.914156 O\n0.053143 0.176157 0.914156 O\n0.553143 0.323843 0.085844 O\n0.815549 0.667147 0.149085 O\n0.315549 0.832853 0.850915 O\n0.184451 0.332853 0.850915 O\n0.826705 0.026270 0.004076 O\n",
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"elements": [
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],
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"density": 3.1543007191036714,
"density_atomic": 0.09616160981913856,
"volume": 790.3361865815406,
"volume_molar": 6.262520741204816,
"formula_full": "Li24 Gd4 B12 O36",
"formula_reduced": "Li6Gd(BO3)3",
"formula_anonymous": "AB3C6D9",
"energy": -573.80548367,
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"updated_at": "2021-11-28T01:36:43.381000Z",
"spacegroup": 14
},
{
"id": "mp-1076107",
"created_at": "2022-09-04T14:44:56.024486Z",
"structure_string": "Sr5 Ca3 Fe1 Co7 O24\n1.0\n5.463808 5.469734 0.000000\n-5.463808 5.469734 0.000000\n0.000000 0.003950 7.647592\nSr Ca Fe Co O\n5 3 1 7 24\ndirect\n0.752702 0.247663 0.252445 Sr\n0.247551 0.247551 0.253067 Sr\n0.752098 0.752098 0.252784 Sr\n0.247663 0.752702 0.252445 Sr\n0.752190 0.752190 0.747868 Sr\n0.757063 0.243855 0.742181 Ca\n0.244738 0.244738 0.742474 Ca\n0.243855 0.757063 0.742181 Ca\n0.000679 0.000679 0.997518 Fe\n0.499326 0.001054 0.995846 Co\n0.000200 0.000200 0.501330 Co\n0.499355 0.000409 0.501695 Co\n0.001054 0.499326 0.995846 Co\n0.498862 0.498862 0.997497 Co\n0.000409 0.499355 0.501695 Co\n0.498929 0.498929 0.504158 Co\n0.000733 0.250967 0.992225 O\n0.498667 0.235265 0.995861 O\n0.000434 0.244721 0.507913 O\n0.496907 0.257303 0.508420 O\n0.003284 0.749428 0.994185 O\n0.498492 0.765278 0.997251 O\n0.006386 0.756020 0.506584 O\n0.497603 0.741695 0.505031 O\n0.000499 0.000499 0.253603 O\n0.500029 0.000392 0.265657 O\n0.003323 0.003323 0.745591 O\n0.497476 0.001358 0.736208 O\n0.000392 0.500029 0.265657 O\n0.499059 0.499059 0.233866 O\n0.001358 0.497476 0.736208 O\n0.498006 0.498006 0.767237 O\n0.749428 0.003284 0.994185 O\n0.250967 0.000733 0.992225 O\n0.756020 0.006386 0.506584 O\n0.244721 0.000434 0.507913 O\n0.765278 0.498492 0.997251 O\n0.235265 0.498667 0.995861 O\n0.741695 0.497603 0.505031 O\n0.257303 0.496907 0.508420 O\n",
"nsites": 40,
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"elements": [
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"O"
],
"chemical_system": "Ca-Co-Fe-O-Sr",
"density": 5.124676877276783,
"density_atomic": 0.08750717207403395,
"volume": 457.1053897863215,
"volume_molar": 6.881882498619737,
"formula_full": "Sr5 Ca3 Fe1 Co7 O24",
"formula_reduced": "Sr5Ca3FeCo7O24",
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"spacegroup": 8
},
{
"id": "mp-1214976",
"created_at": "2022-09-04T14:44:56.033406Z",
"structure_string": "Ba2 U6 W6 Se4 O28\n1.0\n0.000000 0.000000 -7.169780\n0.000000 -7.473422 0.000000\n-17.218908 0.000000 0.000000\nBa U W Se O\n2 6 6 4 28\ndirect\n0.329764 0.425644 0.000000 Ba\n0.829764 0.574356 0.500000 Ba\n0.972320 0.890406 0.000000 U\n0.472320 0.109594 0.500000 U\n0.471956 0.899236 0.895141 U\n0.971956 0.100764 0.604859 U\n0.971956 0.100764 0.395141 U\n0.471956 0.899236 0.104859 U\n0.565011 0.637267 0.706896 W\n0.065011 0.362733 0.793104 W\n0.065011 0.362733 0.206896 W\n0.565011 0.637267 0.293104 W\n0.839511 0.377352 0.000000 W\n0.339511 0.622648 0.500000 W\n0.965633 0.878620 0.795101 Se\n0.465633 0.121380 0.704899 Se\n0.465633 0.121380 0.295101 Se\n0.965633 0.878620 0.204899 Se\n0.146702 0.869450 0.860340 O\n0.646702 0.130550 0.639660 O\n0.646702 0.130550 0.360340 O\n0.146702 0.869450 0.139660 O\n0.952999 0.617323 0.000000 O\n0.452999 0.382677 0.500000 O\n0.494948 0.646239 0.889240 O\n0.994948 0.353761 0.610760 O\n0.994948 0.353761 0.389240 O\n0.494948 0.646239 0.110760 O\n0.283073 0.853167 0.000000 O\n0.783073 0.146833 0.500000 O\n0.940342 0.849247 0.601013 O\n0.440342 0.150753 0.898987 O\n0.440342 0.150753 0.101013 O\n0.940342 0.849247 0.398987 O\n0.663908 0.908388 0.000000 O\n0.163908 0.091612 0.500000 O\n0.495520 0.907828 0.751187 O\n0.995520 0.092172 0.748813 O\n0.995520 0.092172 0.251187 O\n0.495520 0.907828 0.248813 O\n0.003929 0.163197 0.000000 O\n0.503929 0.836803 0.500000 O\n0.806835 0.928713 0.866492 O\n0.306835 0.071287 0.633508 O\n0.306835 0.071287 0.366492 O\n0.806835 0.928713 0.133508 O\n",
"nsites": 46,
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],
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"volume": 922.637158722482,
"volume_molar": 12.078806174420105,
"formula_full": "Ba2 U6 W6 Se4 O28",
"formula_reduced": "BaU3W3(SeO7)2",
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"spacegroup": 31
},
{
"id": "mp-849436",
"created_at": "2022-09-04T14:44:56.034885Z",
"structure_string": "Na4 Fe8 O16\n1.0\n4.876638 -0.000154 0.000691\n-0.000163 5.633601 -0.000410\n0.001318 -0.000569 11.443624\nNa Fe O\n4 8 16\ndirect\n0.030923 0.750026 0.250113 Na\n0.359062 0.750161 0.749971 Na\n0.640877 0.249851 0.249919 Na\n0.969662 0.249974 0.749927 Na\n0.003611 0.249909 0.003551 Fe\n0.996402 0.750141 0.996180 Fe\n0.003789 0.250003 0.496334 Fe\n0.996120 0.749998 0.503746 Fe\n0.499773 0.499457 0.999885 Fe\n0.499811 0.000469 0.999877 Fe\n0.499845 0.999911 0.500078 Fe\n0.499843 0.500079 0.500083 Fe\n0.165910 0.000870 0.590471 O\n0.166108 0.000605 0.909440 O\n0.165917 0.499203 0.590469 O\n0.166159 0.499532 0.909435 O\n0.337938 0.249948 0.090604 O\n0.337757 0.249961 0.409471 O\n0.328248 0.749983 0.086491 O\n0.328510 0.749961 0.413724 O\n0.671533 0.250034 0.586535 O\n0.671641 0.249960 0.913521 O\n0.662275 0.750038 0.589832 O\n0.662480 0.749991 0.910048 O\n0.834086 0.998518 0.409501 O\n0.834078 0.501399 0.409500 O\n0.833851 0.998345 0.090646 O\n0.833790 0.501671 0.090650 O\n",
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"volume": 314.39104995676826,
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"formula_full": "Na4 Fe8 O16",
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"formula_anonymous": "AB2C4",
"energy": -193.58091586,
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},
{
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"created_at": "2022-09-04T14:44:56.028466Z",
"structure_string": "Fe1 Sb4 O12\n1.0\n5.481555 -0.020511 -0.019179\n6.138702 9.122347 -0.009874\n6.137060 6.202891 4.244043\nFe Sb O\n1 4 12\ndirect\n0.299461 0.996570 0.285299 Fe\n0.013472 0.006075 0.969329 Sb\n0.963721 0.496684 0.008000 Sb\n0.490505 0.992587 0.505814 Sb\n0.484391 0.503129 0.482086 Sb\n0.349313 0.283708 0.130164 O\n0.242453 0.143823 0.590651 O\n0.104500 0.318518 0.736581 O\n0.887191 0.178778 0.231971 O\n0.378491 0.818950 0.099306 O\n0.737791 0.358965 0.384017 O\n0.221378 0.642567 0.599983 O\n0.600617 0.185041 0.871482 O\n0.124630 0.827028 0.698670 O\n0.865033 0.689846 0.233453 O\n0.701844 0.891468 0.345389 O\n0.594510 0.666264 0.887105 O\n",
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"volume": 213.43664864665024,
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"formula_full": "Fe1 Sb4 O12",
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"energy": -112.28016461,
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{
"id": "mp-849246",
"created_at": "2022-09-04T14:44:56.031700Z",
"structure_string": "Ti4 Cd2 O10\n1.0\n1.864554 -5.145826 0.000000\n1.864554 5.145826 0.000000\n0.000000 0.000000 10.744723\nTi Cd O\n4 2 10\ndirect\n0.870552 0.129448 0.565708 Ti\n0.870552 0.129448 0.934292 Ti\n0.129448 0.870552 0.065708 Ti\n0.129448 0.870552 0.434292 Ti\n0.809690 0.190310 0.250000 Cd\n0.190310 0.809690 0.750000 Cd\n0.956189 0.043811 0.103372 O\n0.956189 0.043811 0.396628 O\n0.685136 0.314864 0.052475 O\n0.685136 0.314864 0.447525 O\n0.185118 0.814882 0.250000 O\n0.814882 0.185118 0.750000 O\n0.314864 0.685136 0.552475 O\n0.043811 0.956189 0.603372 O\n0.314864 0.685136 0.947525 O\n0.043811 0.956189 0.896628 O\n",
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{
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