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{
"id": "mp-754936",
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{
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"structure_string": "Ba1 Sr7 V8 Si16 O56\n1.0\n14.242449 0.000000 0.000000\n0.000000 7.931517 0.000000\n0.000000 3.660572 10.134331\nBa Sr V Si O\n1 7 8 16 56\ndirect\n0.000000 0.592755 0.351740 Ba\n0.250324 0.410145 0.147322 Sr\n0.749676 0.410145 0.147322 Sr\n0.500000 0.589897 0.352525 Sr\n0.250300 0.409871 0.647703 Sr\n0.749700 0.409871 0.647703 Sr\n0.500000 0.589890 0.852485 Sr\n0.000000 0.589745 0.852557 Sr\n0.500000 0.216320 0.195884 V\n0.000000 0.216250 0.195566 V\n0.251673 0.784996 0.303717 V\n0.748327 0.784996 0.303717 V\n0.500000 0.216243 0.696002 V\n0.000000 0.214157 0.696867 V\n0.250230 0.783757 0.804065 V\n0.749770 0.783757 0.804065 V\n0.387250 0.785440 0.053514 Si\n0.612750 0.785440 0.053514 Si\n0.886472 0.786716 0.051556 Si\n0.113528 0.786716 0.051556 Si\n0.137876 0.212828 0.446996 Si\n0.363263 0.214697 0.446348 Si\n0.636737 0.214697 0.446348 Si\n0.862124 0.212828 0.446996 Si\n0.113627 0.784772 0.555560 Si\n0.387261 0.785382 0.553754 Si\n0.612739 0.785382 0.553754 Si\n0.886373 0.784772 0.555560 Si\n0.137059 0.215715 0.945899 Si\n0.362970 0.214745 0.946308 Si\n0.637030 0.214745 0.946308 Si\n0.862941 0.215715 0.945899 Si\n0.405283 0.305457 0.049160 O\n0.594717 0.305457 0.049160 O\n0.094723 0.306119 0.048936 O\n0.905277 0.306119 0.048936 O\n0.500000 0.995807 0.251053 O\n0.000000 0.995888 0.250248 O\n0.000000 0.729508 0.065944 O\n0.500000 0.727219 0.067150 O\n0.405399 0.305381 0.298043 O\n0.904028 0.301156 0.298261 O\n0.095972 0.301156 0.298261 O\n0.594601 0.305381 0.298043 O\n0.841088 0.697050 0.197955 O\n0.158912 0.697050 0.197955 O\n0.346189 0.694750 0.202421 O\n0.653811 0.694750 0.202421 O\n0.250394 0.273148 0.431749 O\n0.250741 0.005442 0.248586 O\n0.749606 0.273148 0.431749 O\n0.749259 0.005442 0.248586 O\n0.158979 0.695739 0.453660 O\n0.346197 0.694797 0.450168 O\n0.653803 0.694797 0.450168 O\n0.841021 0.695739 0.453660 O\n0.095847 0.301061 0.551461 O\n0.594583 0.305333 0.549313 O\n0.405417 0.305333 0.549313 O\n0.904153 0.301061 0.551461 O\n0.000000 0.728429 0.569598 O\n0.500000 0.727136 0.569260 O\n0.500000 0.995659 0.751139 O\n0.374993 0.999998 0.500030 O\n0.000000 0.993672 0.752415 O\n0.625007 0.999998 0.500030 O\n0.874521 0.998833 0.500997 O\n0.125479 0.998833 0.500997 O\n0.405298 0.305446 0.798087 O\n0.094613 0.306016 0.797774 O\n0.594702 0.305446 0.798087 O\n0.905387 0.306016 0.797774 O\n0.155086 0.693427 0.703837 O\n0.344635 0.694423 0.701774 O\n0.655365 0.694423 0.701774 O\n0.844914 0.693427 0.703837 O\n0.250061 0.273347 0.931637 O\n0.250210 0.004345 0.748901 O\n0.749939 0.273347 0.931637 O\n0.749790 0.004345 0.748901 O\n0.155037 0.694707 0.949344 O\n0.344637 0.694416 0.951008 O\n0.655363 0.694416 0.951008 O\n0.844963 0.694707 0.949344 O\n0.374900 0.000056 0.999953 O\n0.625100 0.000056 0.999953 O\n0.875108 0.001219 0.998984 O\n0.124892 0.001219 0.998984 O\n",
"nsites": 88,
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"elements": [
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],
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"density_atomic": 0.07686819000213314,
"volume": 1144.8168611431847,
"volume_molar": 7.834373047983673,
"formula_full": "Ba1 Sr7 V8 Si16 O56",
"formula_reduced": "BaSr7V8(Si2O7)8",
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"energy": -725.95497887,
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"updated_at": "2021-11-28T01:37:38.129000Z",
"spacegroup": 6
},
{
"id": "mp-1214561",
"created_at": "2022-09-04T14:46:25.316332Z",
"structure_string": "Ba2 Tb1 W1 O6\n1.0\n3.041238 5.207171 0.000000\n-3.041238 5.207171 0.000000\n0.000000 3.558270 4.936027\nBa Tb W O\n2 1 1 6\ndirect\n0.248909 0.248909 0.255544 Ba\n0.751091 0.751091 0.744456 Ba\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 W\n0.768511 0.768511 0.202169 O\n0.231489 0.231489 0.797831 O\n0.744637 0.221220 0.255059 O\n0.255363 0.778780 0.744941 O\n0.778780 0.255363 0.744941 O\n0.221220 0.744637 0.255059 O\n",
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"elements": [
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"density": 7.577605995571289,
"density_atomic": 0.06396467970453437,
"volume": 156.3362788056158,
"volume_molar": 9.414790768620229,
"formula_full": "Ba2 Tb1 W1 O6",
"formula_reduced": "Ba2TbWO6",
"formula_anonymous": "ABC2D6",
"energy": -82.52879218000001,
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"updated_at": "2021-11-28T01:37:37.767000Z",
"spacegroup": 12
},
{
"id": "mp-1225344",
"created_at": "2022-09-04T14:46:25.319336Z",
"structure_string": "Dy4 Mn2 Sb2 O14\n1.0\n-3.567752 3.737087 5.186622\n3.567752 -3.737087 5.186622\n3.567752 3.737087 -5.186622\nDy Mn Sb O\n4 2 2 14\ndirect\n0.000000 0.500000 0.000000 Dy\n0.000000 0.000000 0.500000 Dy\n0.000000 0.500000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.000000 Sb\n0.873243 0.623243 0.250000 O\n0.126757 0.376757 0.750000 O\n0.829057 0.079057 0.750000 O\n0.418029 0.668029 0.750000 O\n0.842056 0.665883 0.759429 O\n0.406454 0.082626 0.740571 O\n0.842056 0.082626 0.176173 O\n0.406454 0.665883 0.323827 O\n0.170943 0.920943 0.250000 O\n0.581971 0.331971 0.250000 O\n0.157944 0.334117 0.240571 O\n0.593546 0.917374 0.259429 O\n0.157944 0.917374 0.823827 O\n0.593546 0.334117 0.676173 O\n",
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"density": 7.368149088089312,
"density_atomic": 0.07953352385491311,
"volume": 276.61291658763804,
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"formula_full": "Dy4 Mn2 Sb2 O14",
"formula_reduced": "Dy2MnSbO7",
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},
{
"id": "mp-1176607",
"created_at": "2022-09-04T14:46:25.326736Z",
"structure_string": "Li2 Mn2 V2 P4 H4 O20\n1.0\n5.222490 0.000000 0.000000\n-2.566875 6.927755 0.000000\n-0.840082 -3.396722 9.910051\nLi Mn V P H O\n2 2 2 4 4 20\ndirect\n0.568762 0.644402 0.795008 Li\n0.431238 0.355598 0.204992 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.494662 0.046275 0.821091 P\n0.995964 0.445754 0.678916 P\n0.004036 0.554246 0.321084 P\n0.505338 0.953725 0.178909 P\n0.328361 0.317131 0.968786 H\n0.167645 0.183166 0.517839 H\n0.832355 0.816834 0.482161 H\n0.671639 0.682869 0.031214 H\n0.821240 0.692579 0.977408 O\n0.633059 0.281010 0.903421 O\n0.119709 0.478152 0.829285 O\n0.238217 0.949248 0.878820 O\n0.696693 0.940589 0.830421 O\n0.779732 0.539502 0.675937 O\n0.256965 0.555662 0.627538 O\n0.392361 0.022207 0.671644 O\n0.876575 0.214189 0.594789 O\n0.346733 0.207783 0.485395 O\n0.653267 0.792217 0.514605 O\n0.123425 0.785811 0.405211 O\n0.607639 0.977793 0.328356 O\n0.743035 0.444338 0.372462 O\n0.220268 0.460498 0.324063 O\n0.303307 0.059411 0.169579 O\n0.761783 0.050752 0.121180 O\n0.880291 0.521848 0.170715 O\n0.366941 0.718990 0.096579 O\n0.178760 0.307421 0.022592 O\n",
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"formula_full": "Li2 Mn2 V2 P4 H4 O20",
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"spacegroup": 2
},
{
"id": "mp-772290",
"created_at": "2022-09-04T14:46:25.329136Z",
"structure_string": "Li4 Ag4 O4\n1.0\n-4.671266 4.671266 1.924770\n4.671266 -4.671266 1.924770\n4.671266 4.671266 -1.924770\nLi Ag O\n4 4 4\ndirect\n0.137181 0.500000 0.637181 Li\n0.500000 0.137181 0.637181 Li\n0.500000 0.862819 0.362819 Li\n0.862819 0.500000 0.362819 Li\n0.838703 0.161297 0.000000 Ag\n0.838703 0.838703 0.677406 Ag\n0.161297 0.838703 0.000000 Ag\n0.161297 0.161297 0.322594 Ag\n0.678498 0.000000 0.678498 O\n0.000000 0.678498 0.678498 O\n0.000000 0.321502 0.321502 O\n0.321502 0.000000 0.321502 O\n",
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"volume": 167.9995154612619,
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"formula_full": "Li4 Ag4 O4",
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"formula_anonymous": "ABC",
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"spacegroup": 139
},
{
"id": "mp-1246018",
"created_at": "2022-09-04T14:46:25.402880Z",
"structure_string": "Al4 Zn6 N8\n1.0\n6.232234 -0.839684 -0.148573\n-5.549044 7.091009 0.000000\n-0.205718 -0.160984 5.301458\nAl Zn N\n4 6 8\ndirect\n0.558697 0.167659 0.619086 Al\n0.441303 0.608963 0.880914 Al\n0.441303 0.832341 0.380914 Al\n0.558697 0.391037 0.119086 Al\n0.226499 0.950364 0.089600 Zn\n0.773501 0.723865 0.410400 Zn\n0.773501 0.049636 0.910400 Zn\n0.226499 0.276135 0.589600 Zn\n0.000000 0.644498 0.750000 Zn\n0.000000 0.355502 0.250000 Zn\n0.206492 0.886029 0.488854 N\n0.793508 0.679537 0.011146 N\n0.793508 0.113971 0.511146 N\n0.206492 0.320463 0.988854 N\n0.611620 0.227775 0.978318 N\n0.388380 0.616155 0.521682 N\n0.388380 0.772225 0.021682 N\n0.611620 0.383845 0.478318 N\n",
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"formula_full": "Al4 Zn6 N8",
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{
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"created_at": "2022-09-04T14:46:25.317082Z",
"structure_string": "Ca1 La4 Ti3 Ru1 O15\n1.0\n2.775693 -4.807641 0.000000\n2.775693 4.807641 0.000000\n0.000000 0.000000 11.117096\nCa La Ti Ru O\n1 4 3 1 15\ndirect\n0.333333 0.666667 0.001504 Ca\n0.666667 0.333333 0.424334 La\n0.000000 0.000000 0.574786 La\n0.666667 0.333333 0.780423 La\n0.000000 0.000000 0.218682 La\n0.333333 0.666667 0.319370 Ti\n0.333333 0.666667 0.680773 Ti\n0.666667 0.333333 0.103096 Ti\n0.000000 0.000000 0.899261 Ru\n0.999123 0.499561 0.203289 O\n0.500439 0.499561 0.203289 O\n0.500439 0.000877 0.203289 O\n0.664867 0.832434 0.795622 O\n0.167566 0.832434 0.795622 O\n0.167566 0.335133 0.795622 O\n0.832197 0.167803 0.001409 O\n0.832197 0.664394 0.001409 O\n0.335606 0.167803 0.001409 O\n0.987073 0.493536 0.601716 O\n0.506464 0.493536 0.601716 O\n0.506464 0.012927 0.601716 O\n0.680098 0.840049 0.397208 O\n0.159951 0.840049 0.397208 O\n0.159951 0.319902 0.397208 O\n",
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{
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},
{
"id": "mp-1210707",
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"structure_string": "Mg1 Bi2 F12\n1.0\n6.105249 0.000000 0.000000\n0.000000 6.105249 0.000000\n0.000000 0.000000 7.397222\nMg Bi F\n1 2 12\ndirect\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.226721 Bi\n0.500000 0.000000 0.773279 Bi\n0.234055 0.208604 0.803248 F\n0.765945 0.791396 0.803248 F\n0.208604 0.765945 0.196752 F\n0.791396 0.234055 0.196752 F\n0.000000 0.500000 0.499166 F\n0.500000 0.000000 0.500834 F\n0.000000 0.500000 0.954714 F\n0.500000 0.000000 0.045286 F\n0.208604 0.234055 0.196752 F\n0.791396 0.765945 0.196752 F\n0.234055 0.791396 0.803248 F\n0.765945 0.208604 0.803248 F\n",
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{
"id": "mp-1187458",
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"structure_string": "Tc1 Pt1\n1.0\n1.391353 -2.409894 0.000000\n1.391353 2.409894 0.000000\n0.000000 0.000000 4.485865\nTc Pt\n1 1\ndirect\n0.666667 0.333333 0.000000 Tc\n0.000000 0.000000 0.500000 Pt\n",
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{
"id": "mp-1247850",
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"structure_string": "Ag4 P4 H24 N8 F24\n1.0\n7.423434 0.068536 0.148008\n0.039790 8.582185 -0.016941\n0.078371 0.037376 13.286155\nAg P H N F\n4 4 24 8 24\ndirect\n0.932507 0.999509 0.001518 Ag\n0.549229 0.500570 0.500801 Ag\n0.536938 0.000921 0.001393 Ag\n0.946075 0.497251 0.499765 Ag\n0.500577 0.411865 0.173309 P\n0.498717 0.589095 0.827998 P\n0.003227 0.089270 0.672610 P\n0.997870 0.911575 0.324507 P\n0.420631 0.213764 0.545336 H\n0.418748 0.980148 0.195462 H\n0.522045 0.205136 0.433152 H\n0.501427 0.799430 0.560748 H\n0.491624 0.994743 0.800979 H\n0.487664 0.180466 0.835622 H\n0.490478 0.793856 0.436709 H\n0.497250 0.806674 0.160270 H\n0.637045 0.943214 0.193704 H\n0.642940 0.199838 0.535536 H\n0.680125 0.086969 0.818825 H\n0.688400 0.792905 0.490386 H\n0.812653 0.701474 0.994225 H\n0.809262 0.298894 0.008583 H\n0.822555 0.412019 0.316374 H\n0.823348 0.590431 0.685392 H\n0.997121 0.293318 0.938938 H\n0.011963 0.708807 0.936289 H\n0.013367 0.318935 0.334572 H\n0.011940 0.490923 0.697985 H\n0.013272 0.504695 0.299952 H\n0.015982 0.676196 0.662388 H\n0.006346 0.290762 0.063160 H\n0.997634 0.704041 0.060673 H\n0.938914 0.747734 0.997674 N\n0.531185 0.249203 0.504193 N\n0.559277 0.752442 0.496959 N\n0.550752 0.075073 0.845857 N\n0.520598 0.923763 0.156311 N\n0.936570 0.251323 0.003193 N\n0.948793 0.424160 0.344273 N\n0.949823 0.573200 0.654611 N\n0.159123 0.962816 0.638124 F\n0.154377 0.031698 0.357904 F\n0.158970 0.213675 0.703740 F\n0.153037 0.782453 0.290624 F\n0.347271 0.284951 0.207291 F\n0.341234 0.714586 0.795885 F\n0.343385 0.534629 0.140486 F\n0.345137 0.464643 0.862718 F\n0.494775 0.485016 0.288087 F\n0.511565 0.337336 0.060104 F\n0.500059 0.664040 0.940848 F\n0.501782 0.515880 0.713206 F\n0.657014 0.537470 0.140777 F\n0.659358 0.465866 0.858231 F\n0.660036 0.288177 0.208308 F\n0.653921 0.714845 0.790534 F\n0.845913 0.217096 0.708778 F\n0.840502 0.790748 0.289242 F\n0.840199 0.038994 0.357420 F\n0.844747 0.967463 0.642773 F\n0.001953 0.017829 0.787496 F\n0.001531 0.162999 0.559057 F\n0.988514 0.836297 0.437909 F\n0.004729 0.985899 0.210226 F\n",
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}
]
}