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{
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{
"id": "mp-1031026",
"created_at": "2022-09-04T14:39:29.779578Z",
"structure_string": "Rb1 Li1 Mg6 O7\n1.0\n8.138383 0.000000 0.000000\n-0.000000 4.607344 0.000000\n0.000000 0.000000 4.607344\nRb Li Mg O\n1 1 6 7\ndirect\n0.427015 0.000000 -0.000000 Rb\n0.976670 0.000000 0.000000 Li\n0.004119 0.500000 0.500000 Mg\n0.514529 0.500000 0.500000 Mg\n0.252595 0.000000 0.500000 Mg\n0.754926 -0.000000 0.500000 Mg\n0.252595 0.500000 0.000000 Mg\n0.754926 0.500000 -0.000000 Mg\n0.754522 0.000000 0.000000 O\n0.259295 0.500000 0.500000 O\n0.759379 0.500000 0.500000 O\n0.018683 0.000000 0.500000 O\n0.501031 0.000000 0.500000 O\n0.018683 0.500000 -0.000000 O\n0.501031 0.500000 -0.000000 O\n",
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],
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"volume": 172.7584914380016,
"volume_molar": 6.9358396861660045,
"formula_full": "Rb1 Li1 Mg6 O7",
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"formula_anonymous": "ABC6D7",
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"updated_at": "2021-11-28T01:34:38.832000Z",
"spacegroup": 99
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{
"id": "mp-33009",
"created_at": "2022-09-04T14:39:29.785993Z",
"structure_string": "Mn4 O8\n1.0\n0.000002 -4.487739 -0.000051\n2.929568 0.000049 4.429457\n-2.926852 0.000051 4.427435\nMn O\n4 8\ndirect\n0.999992 0.499986 0.500040 Mn\n0.500050 0.499956 0.000050 Mn\n0.999966 0.999998 0.999984 Mn\n0.500082 0.000049 0.499944 Mn\n0.184255 0.852140 0.352186 O\n0.184278 0.352085 0.852289 O\n0.684413 0.147889 0.147730 O\n0.684364 0.647896 0.647787 O\n0.315694 0.352091 0.352219 O\n0.315728 0.852089 0.852154 O\n0.815608 0.647884 0.147852 O\n0.815569 0.147938 0.647764 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Mn",
"O"
],
"chemical_system": "Mn-O",
"density": 4.961372677295508,
"density_atomic": 0.10310272233533489,
"volume": 116.38877934736564,
"volume_molar": 5.840913434286808,
"formula_full": "Mn4 O8",
"formula_reduced": "MnO2",
"formula_anonymous": "AB2",
"energy": -97.54379522,
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"total_magnetization": 1e-07,
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"updated_at": "2021-11-28T01:34:29.210000Z",
"spacegroup": 58
},
{
"id": "mp-758543",
"created_at": "2022-09-04T14:39:29.791679Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n5.139270 -0.003555 -0.000012\n1.023077 9.500436 0.000009\n-0.000014 0.000007 6.076818\nLi Co P O\n4 4 4 16\ndirect\n0.158834 0.928352 0.639099 Li\n0.341168 0.571651 0.139092 Li\n0.658835 0.428352 0.860901 Li\n0.841168 0.071652 0.360908 Li\n0.296054 0.158262 0.111873 Co\n0.796056 0.658262 0.388128 Co\n0.204001 0.341702 0.611895 Co\n0.703994 0.841700 0.888110 Co\n0.256807 0.637021 0.649293 P\n0.243162 0.862978 0.149275 P\n0.756805 0.137024 0.850705 P\n0.743166 0.362977 0.350726 P\n0.005615 0.745073 0.665161 O\n0.505613 0.245073 0.834838 O\n0.494387 0.754953 0.165122 O\n0.994392 0.254956 0.334878 O\n0.999748 0.778735 0.138677 O\n0.499752 0.278736 0.361325 O\n0.500249 0.721245 0.638720 O\n0.000247 0.221244 0.861278 O\n0.217586 0.553117 0.433673 O\n0.282420 0.946931 0.933709 O\n0.717587 0.053119 0.066327 O\n0.782420 0.446928 0.566290 O\n0.281345 0.524940 0.834497 O\n0.218619 0.975038 0.334538 O\n0.781351 0.024942 0.665500 O\n0.718619 0.475038 0.165462 O\n",
"nsites": 28,
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"elements": [
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"P",
"O"
],
"chemical_system": "Co-Li-O-P",
"density": 3.600514856275889,
"density_atomic": 0.0943635956094229,
"volume": 296.7245982856973,
"volume_molar": 6.3818474922533,
"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -202.03306406,
"energy_per_atom": -7.215466573571428,
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"total_magnetization": 1.23e-05,
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"updated_at": "2021-11-28T01:34:38.873000Z",
"spacegroup": 14
},
{
"id": "mp-1518342",
"created_at": "2022-09-04T14:39:29.798735Z",
"structure_string": "Ba1 Ca1 Sn1 W1 O6\n1.0\n0.000000 -4.225850 -4.225850\n4.225850 -0.000000 -4.225850\n4.225850 -4.225850 0.000000\nBa Ca Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 -0.000000 Ca\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.730917 0.269083 0.269083 O\n0.269083 0.730917 0.730917 O\n0.730917 0.269083 0.730917 O\n0.269083 0.730917 0.269083 O\n0.730917 0.730917 0.269083 O\n0.269083 0.269083 0.730917 O\n",
"nsites": 10,
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"elements": [
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"Sn",
"W",
"O"
],
"chemical_system": "Ba-Ca-O-Sn-W",
"density": 6.336693599410971,
"density_atomic": 0.06625639042084341,
"volume": 150.9288377541033,
"volume_molar": 9.089147056984125,
"formula_full": "Ba1 Ca1 Sn1 W1 O6",
"formula_reduced": "BaCaSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -75.92014503,
"energy_per_atom": -7.592014503,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.410000Z",
"spacegroup": 216
},
{
"id": "mp-1183072",
"created_at": "2022-09-04T14:39:29.802258Z",
"structure_string": "Ac2 Tl1 Cd1\n1.0\n0.000000 4.127045 4.127045\n4.127045 0.000000 4.127045\n4.127045 4.127045 0.000000\nAc Tl Cd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Ac\n0.750000 0.750000 0.750000 Ac\n0.000000 0.000000 0.000000 Tl\n0.500000 0.500000 0.500000 Cd\n",
"nsites": 4,
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"elements": [
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"Tl",
"Cd"
],
"chemical_system": "Ac-Cd-Tl",
"density": 9.104162131637025,
"density_atomic": 0.028451972661202446,
"volume": 140.58779149097322,
"volume_molar": 21.165986737404275,
"formula_full": "Ac2 Tl1 Cd1",
"formula_reduced": "Ac2TlCd",
"formula_anonymous": "ABC2",
"energy": -12.81037748,
"energy_per_atom": -3.20259437,
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"energy_uncorrected": -12.81037748,
"band_gap": 0.0,
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"total_magnetization": 0.5994692,
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"updated_at": "2021-11-28T01:34:37.232000Z",
"spacegroup": 225
},
{
"id": "mp-685353",
"created_at": "2022-09-04T14:39:29.806198Z",
"structure_string": "Bi60 P4 O100\n1.0\n15.516008 -7.313125 0.000000\n15.516008 7.313125 0.000000\n12.069130 0.000000 12.188701\nBi P O\n60 4 100\ndirect\n0.272929 0.117643 0.420866 Bi\n0.200097 0.022784 0.722438 Bi\n0.516030 0.173403 0.321066 Bi\n0.412651 0.112507 0.607189 Bi\n0.207290 0.076577 0.907839 Bi\n0.696196 0.200989 0.353419 Bi\n0.505123 0.013090 0.812550 Bi\n0.472736 0.318285 0.618453 Bi\n0.976533 0.112306 0.317600 Bi\n0.750776 0.094799 0.599769 Bi\n0.409742 0.207993 0.915425 Bi\n0.717655 0.017460 0.870785 Bi\n0.719244 0.373658 0.518489 Bi\n0.994163 0.154684 0.503797 Bi\n0.612587 0.308837 0.816821 Bi\n0.420866 0.272929 0.117643 Bi\n0.921914 0.098764 0.790434 Bi\n0.897647 0.393484 0.556327 Bi\n0.722438 0.200097 0.022784 Bi\n0.679169 0.514822 0.815660 Bi\n0.173403 0.321066 0.516030 Bi\n0.969594 0.279403 0.801938 Bi\n0.607189 0.412651 0.112507 Bi\n0.907839 0.207290 0.076577 Bi\n0.917361 0.569122 0.718061 Bi\n0.200989 0.353419 0.696196 Bi\n0.812550 0.505123 0.013090 Bi\n0.618453 0.472736 0.318285 Bi\n0.112306 0.317600 0.976533 Bi\n0.094799 0.599769 0.750776 Bi\n0.915425 0.409742 0.207993 Bi\n0.870785 0.717655 0.017460 Bi\n0.373658 0.518489 0.719244 Bi\n0.154684 0.503797 0.994163 Bi\n0.816821 0.612587 0.308837 Bi\n0.117643 0.420866 0.272929 Bi\n0.098764 0.790434 0.921914 Bi\n0.393484 0.556327 0.897647 Bi\n0.022784 0.722438 0.200097 Bi\n0.815660 0.679169 0.514822 Bi\n0.321066 0.516030 0.173403 Bi\n0.279403 0.801938 0.969594 Bi\n0.112507 0.607189 0.412651 Bi\n0.076577 0.907839 0.207290 Bi\n0.569122 0.718061 0.917361 Bi\n0.353419 0.696196 0.200989 Bi\n0.013090 0.812550 0.505123 Bi\n0.318285 0.618453 0.472736 Bi\n0.317600 0.976533 0.112306 Bi\n0.599769 0.750776 0.094799 Bi\n0.207993 0.915425 0.409742 Bi\n0.017460 0.870785 0.717655 Bi\n0.518489 0.719244 0.373658 Bi\n0.503797 0.994163 0.154684 Bi\n0.308837 0.816821 0.612587 Bi\n0.790434 0.921914 0.098764 Bi\n0.556327 0.897647 0.393484 Bi\n0.514822 0.815660 0.679169 Bi\n0.801938 0.969594 0.279403 Bi\n0.718061 0.917361 0.569122 Bi\n0.200143 0.200143 0.200143 P\n0.400179 0.400179 0.400179 P\n0.599984 0.599984 0.599984 P\n0.799544 0.799544 0.799544 P\n0.074535 0.074535 0.074535 O\n0.164840 0.164840 0.164840 O\n0.037070 0.039758 0.443482 O\n0.443482 0.037070 0.039758 O\n0.268398 0.094609 0.271838 O\n0.281174 0.281174 0.281174 O\n0.445516 0.070472 0.330463 O\n0.273913 0.160185 0.517940 O\n0.650399 0.030971 0.275231 O\n0.838138 0.108005 0.108315 O\n0.108005 0.108315 0.838138 O\n0.365151 0.365151 0.365151 O\n0.243845 0.243892 0.634303 O\n0.634303 0.243845 0.243892 O\n0.671607 0.057659 0.427646 O\n0.470462 0.295103 0.470163 O\n0.867525 0.129994 0.248353 O\n0.382208 0.126396 0.739437 O\n0.637342 0.041900 0.638524 O\n0.323132 0.074194 0.951630 O\n0.828533 0.074551 0.452836 O\n0.480364 0.480364 0.480364 O\n0.645321 0.268924 0.530627 O\n0.521585 0.143911 0.782961 O\n0.471714 0.358208 0.717715 O\n0.852712 0.229451 0.475880 O\n0.094609 0.271838 0.268398 O\n0.271838 0.268398 0.094609 O\n0.928401 0.042658 0.672800 O\n0.545202 0.181242 0.921846 O\n0.564932 0.564932 0.564932 O\n0.439382 0.437961 0.842036 O\n0.842036 0.439382 0.437961 O\n0.755730 0.116468 0.874004 O\n0.875842 0.250381 0.626971 O\n0.670479 0.494580 0.669746 O\n0.070472 0.330463 0.445516 O\n0.580208 0.320403 0.949907 O\n0.850145 0.224418 0.850447 O\n0.517940 0.273913 0.160185 O\n0.030971 0.275231 0.650399 O\n0.680791 0.680791 0.680791 O\n0.849777 0.470525 0.729793 O\n0.721570 0.345357 0.984466 O\n0.671524 0.556629 0.919817 O\n0.057659 0.427646 0.671607 O\n0.295103 0.470163 0.470462 O\n0.470163 0.470462 0.295103 O\n0.129994 0.248353 0.867525 O\n0.739437 0.382208 0.126396 O\n0.764779 0.764779 0.764779 O\n0.638524 0.637342 0.041900 O\n0.041900 0.638524 0.637342 O\n0.951630 0.323132 0.074194 O\n0.074551 0.452836 0.828533 O\n0.871488 0.694655 0.868626 O\n0.268924 0.530627 0.645321 O\n0.782961 0.521585 0.143911 O\n0.039758 0.443482 0.037070 O\n0.717715 0.471714 0.358208 O\n0.229451 0.475880 0.852712 O\n0.878196 0.878196 0.878196 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O\n0.626971 0.875842 0.250381 O\n0.320403 0.949907 0.580208 O\n0.729793 0.849777 0.470525 O\n0.345357 0.984466 0.721570 O\n0.556629 0.919817 0.671524 O\n",
"nsites": 164,
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"elements": [
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],
"chemical_system": "Bi-O-P",
"density": 8.562078142737068,
"density_atomic": 0.05928890606826851,
"volume": 2766.116140027299,
"volume_molar": 10.15728094740992,
"formula_full": "Bi60 P4 O100",
"formula_reduced": "Bi15PO25",
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"energy": -1036.94975475,
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"updated_at": "2021-11-28T01:34:26.451000Z",
"spacegroup": 146
},
{
"id": "mp-1174730",
"created_at": "2022-09-04T14:39:29.816028Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n2.987659 0.000000 0.000000\n1.011820 7.710282 0.000000\n1.372682 1.784880 10.971726\nLi Mn Co O\n8 2 4 14\ndirect\n0.777404 0.361892 0.063396 Li\n0.921648 0.785255 0.358083 Li\n0.067007 0.214549 0.652518 Li\n0.242035 0.637844 0.923130 Li\n0.364580 0.070773 0.215503 Li\n0.497991 0.499993 0.503687 Li\n0.627517 0.941130 0.783628 Li\n0.454148 0.277479 0.850660 Li\n0.991109 0.008874 0.995551 Mn\n0.151909 0.428128 0.283560 Mn\n0.276426 0.852869 0.574383 Co\n0.550887 0.718358 0.143239 Co\n0.721237 0.139206 0.433300 Co\n0.867275 0.561560 0.719469 Co\n0.421457 0.157207 0.030904 O\n0.510566 0.608216 0.311335 O\n0.623845 0.031165 0.600692 O\n0.823213 0.484084 0.876161 O\n0.928209 0.886090 0.169994 O\n0.133112 0.315539 0.454695 O\n0.240853 0.743856 0.739161 O\n0.197144 0.543940 0.110388 O\n0.294798 0.962791 0.407824 O\n0.497977 0.408957 0.680421 O\n0.561506 0.840456 0.976787 O\n0.793794 0.246957 0.257087 O\n0.923245 0.676875 0.551193 O\n0.039108 0.095957 0.833252 O\n",
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"elements": [
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],
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"volume": 252.74131631274824,
"volume_molar": 5.435870652510907,
"formula_full": "Li8 Mn2 Co4 O14",
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"updated_at": "2021-11-28T01:34:25.915000Z",
"spacegroup": 1
},
{
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{
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}