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{
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{
"id": "mp-10191",
"created_at": "2022-09-04T14:45:33.121526Z",
"structure_string": "Lu4 Mg2 Se8\n1.0\n0.000000 5.761628 5.761628\n5.761628 0.000000 5.761628\n5.761628 5.761628 0.000000\nLu Mg Se\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Lu\n0.625000 0.625000 0.625000 Lu\n0.125000 0.625000 0.625000 Lu\n0.625000 0.625000 0.125000 Lu\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.869167 0.869167 0.392498 Se\n0.380833 0.857502 0.380833 Se\n0.380833 0.380833 0.857502 Se\n0.869167 0.869167 0.869167 Se\n0.869167 0.392498 0.869167 Se\n0.857502 0.380833 0.380833 Se\n0.380833 0.380833 0.380833 Se\n0.392498 0.869167 0.869167 Se\n",
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{
"id": "mp-1047900",
"created_at": "2022-09-04T14:45:33.414268Z",
"structure_string": "Ba4 Mg4 W4 F28\n1.0\n10.228454 0.000000 0.000000\n0.000000 5.722481 0.000000\n0.000000 0.446072 9.927589\nBa Mg W F\n4 4 4 28\ndirect\n0.327581 0.732603 0.496858 Ba\n0.827581 0.267397 0.003142 Ba\n0.672419 0.267397 0.503142 Ba\n0.172419 0.732603 0.996858 Ba\n0.392774 0.312937 0.809981 Mg\n0.892774 0.687063 0.690019 Mg\n0.107226 0.312937 0.309981 Mg\n0.607226 0.687063 0.190019 Mg\n0.611802 0.806373 0.814848 W\n0.388198 0.193627 0.185152 W\n0.888198 0.806373 0.314848 W\n0.111802 0.193627 0.685152 W\n0.454100 0.866314 0.123448 F\n0.059528 0.625823 0.375645 F\n0.718343 0.511208 0.749753 F\n0.281657 0.488792 0.250247 F\n0.458346 0.103386 0.377417 F\n0.803046 0.736188 0.508382 F\n0.787951 0.973695 0.749442 F\n0.958346 0.896614 0.122583 F\n0.440472 0.625823 0.875645 F\n0.218343 0.488792 0.750247 F\n0.045900 0.866314 0.623448 F\n0.545900 0.133686 0.876552 F\n0.287951 0.026305 0.750558 F\n0.958568 0.604680 0.868827 F\n0.541654 0.896614 0.622583 F\n0.041654 0.103386 0.877417 F\n0.212049 0.026305 0.250558 F\n0.954100 0.133686 0.376553 F\n0.458568 0.395320 0.631173 F\n0.940472 0.374177 0.624355 F\n0.041432 0.395320 0.131173 F\n0.712049 0.973695 0.249442 F\n0.541432 0.604680 0.368827 F\n0.303046 0.263812 0.991618 F\n0.196954 0.263812 0.491618 F\n0.696954 0.736188 0.008382 F\n0.559528 0.374177 0.124355 F\n0.781657 0.511208 0.249753 F\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ba-F-Mg-W",
"density": 5.4691184106684725,
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"volume": 581.0829664122448,
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"formula_full": "Ba4 Mg4 W4 F28",
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"spacegroup": 14
},
{
"id": "mp-1182141",
"created_at": "2022-09-04T14:45:33.512782Z",
"structure_string": "Ba8 O16\n1.0\n7.631924 0.000000 0.000000\n0.000000 5.819097 0.000000\n0.000000 5.718917 9.488551\nBa O\n8 16\ndirect\n0.109255 0.864251 0.885855 Ba\n0.390745 0.864251 0.385855 Ba\n0.890745 0.135749 0.114145 Ba\n0.609255 0.135749 0.614145 Ba\n0.057201 0.385990 0.362615 Ba\n0.442799 0.385990 0.862615 Ba\n0.942799 0.614010 0.637385 Ba\n0.557201 0.614010 0.137385 Ba\n0.975709 0.129648 0.630371 O\n0.524291 0.129648 0.130371 O\n0.024291 0.870352 0.369629 O\n0.475709 0.870352 0.869629 O\n0.900896 0.634630 0.114211 O\n0.599104 0.634630 0.614211 O\n0.099104 0.365370 0.885789 O\n0.400896 0.365370 0.385789 O\n0.729214 0.057650 0.891807 O\n0.770786 0.057650 0.391807 O\n0.270786 0.942350 0.108193 O\n0.229214 0.942350 0.608193 O\n0.758894 0.659193 0.388630 O\n0.741106 0.659193 0.888630 O\n0.241106 0.340807 0.611370 O\n0.258894 0.340807 0.111370 O\n",
"nsites": 24,
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"formula_full": "Ba8 O16",
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"updated_at": "2021-11-28T01:37:01.073000Z",
"spacegroup": 14
},
{
"id": "mp-1188256",
"created_at": "2022-09-04T14:45:32.466986Z",
"structure_string": "U4 Ni4 Se12\n1.0\n6.255074 0.000000 0.000000\n0.000000 7.387310 0.000000\n0.000000 0.000000 8.840200\nU Ni Se\n4 4 12\ndirect\n0.433506 0.869119 0.250000 U\n0.066494 0.369119 0.250000 U\n0.566494 0.130881 0.750000 U\n0.933506 0.630881 0.750000 U\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.649301 0.538452 0.250000 Se\n0.850699 0.038452 0.250000 Se\n0.350699 0.461548 0.750000 Se\n0.149301 0.961548 0.750000 Se\n0.665926 0.827937 0.551272 Se\n0.834074 0.327937 0.948728 Se\n0.334074 0.172063 0.051272 Se\n0.165926 0.672063 0.448728 Se\n0.334074 0.172063 0.448728 Se\n0.165926 0.672063 0.051272 Se\n0.665926 0.827937 0.948728 Se\n0.834074 0.327937 0.551272 Se\n",
"nsites": 20,
"nelements": 3,
"elements": [
"U",
"Ni",
"Se"
],
"chemical_system": "Ni-Se-U",
"density": 8.676527012789041,
"density_atomic": 0.04896087031277549,
"volume": 408.48947071885175,
"volume_molar": 12.299905458234118,
"formula_full": "U4 Ni4 Se12",
"formula_reduced": "UNiSe3",
"formula_anonymous": "ABC3",
"energy": -131.4257236,
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"updated_at": "2021-11-28T01:37:03.471000Z",
"spacegroup": 62
},
{
"id": "mp-1278519",
"created_at": "2022-09-04T14:45:32.487462Z",
"structure_string": "Ba8 Mn4 Nb4 O24\n1.0\n0.000038 -0.000028 8.168605\n-8.282715 -4.124286 4.084280\n0.000042 -8.248622 0.000027\nBa Mn Nb O\n8 4 4 24\ndirect\n0.250005 0.500021 0.749491 Ba\n0.500804 0.000018 0.499998 Ba\n0.750028 0.499996 0.250529 Ba\n0.999176 0.999996 0.000002 Ba\n0.750003 0.500028 0.749473 Ba\n0.999186 0.000027 0.500025 Ba\n0.249971 0.499996 0.250515 Ba\n0.500842 0.999996 0.999995 Ba\n0.125334 0.249536 0.125003 Mn\n0.374997 0.750133 0.875243 Mn\n0.874962 0.749890 0.375047 Mn\n0.624908 0.250102 0.624977 Mn\n0.375937 0.748116 0.375991 Nb\n0.625840 0.248326 0.125802 Nb\n0.874193 0.751642 0.874250 Nb\n0.124052 0.251858 0.623963 Nb\n0.505047 0.489935 0.505087 O\n0.755283 0.989490 0.255285 O\n0.991483 0.517046 0.991460 O\n0.241343 0.017347 0.741318 O\n0.258627 0.982720 0.258666 O\n0.508533 0.482996 0.008475 O\n0.744671 0.010512 0.744680 O\n0.994875 0.510109 0.494901 O\n0.622643 0.743121 0.378492 O\n0.882082 0.244634 0.127668 O\n0.126722 0.755359 0.872323 O\n0.365731 0.256983 0.621482 O\n0.134194 0.743086 0.378498 O\n0.373272 0.244658 0.127638 O\n0.617947 0.755334 0.872316 O\n0.877314 0.256895 0.621514 O\n0.377784 0.744523 0.126272 O\n0.628617 0.242821 0.887865 O\n0.871407 0.757187 0.630685 O\n0.122255 0.255465 0.370760 O\n0.377771 0.744518 0.629236 O\n0.628587 0.242836 0.369270 O\n0.871355 0.757243 0.112094 O\n0.122223 0.255501 0.873710 O\n",
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"volume_molar": 8.402238875995323,
"formula_full": "Ba8 Mn4 Nb4 O24",
"formula_reduced": "Ba2MnNbO6",
"formula_anonymous": "ABC2D6",
"energy": -329.21946290000005,
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"spacegroup": 141
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{
"id": "mp-1192043",
"created_at": "2022-09-04T14:45:32.524681Z",
"structure_string": "Mg12 O12\n1.0\n-2.110418 3.070326 10.797261\n2.110418 -3.070326 10.797261\n2.110418 3.070326 -10.797261\nMg O\n12 12\ndirect\n0.879928 0.547611 0.332318 Mg\n0.120072 0.452389 0.667682 Mg\n0.784707 0.952389 0.832318 Mg\n0.215293 0.047611 0.167682 Mg\n0.043717 0.709381 0.334337 Mg\n0.956283 0.290619 0.665663 Mg\n0.624956 0.790619 0.834337 Mg\n0.375044 0.209381 0.165663 Mg\n0.792923 0.128219 0.664704 Mg\n0.207077 0.871781 0.335296 Mg\n0.536485 0.371781 0.164704 Mg\n0.463515 0.628219 0.835296 Mg\n0.793567 0.628332 0.165235 O\n0.206433 0.371668 0.834765 O\n0.536902 0.871668 0.665235 O\n0.463098 0.128332 0.334765 O\n0.875314 0.047568 0.827745 O\n0.124686 0.952432 0.172255 O\n0.780177 0.452432 0.327745 O\n0.219823 0.547568 0.672255 O\n0.043768 0.209389 0.834378 O\n0.956232 0.790611 0.165622 O\n0.624989 0.290611 0.334378 O\n0.375011 0.709389 0.665622 O\n",
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{
"id": "mp-1186079",
"created_at": "2022-09-04T14:45:32.673892Z",
"structure_string": "Na3 Si1\n1.0\n0.000000 3.660130 3.660130\n3.660130 0.000000 3.660130\n3.660130 3.660130 0.000000\nNa Si\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Si\n",
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"formula_full": "Na3 Si1",
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{
"id": "mp-779534",
"created_at": "2022-09-04T14:45:32.789357Z",
"structure_string": "Li9 V6 P16 O58\n1.0\n9.779136 0.000000 0.000000\n4.868647 8.502214 0.000000\n0.054020 0.026043 14.039291\nLi V P O\n9 6 16 58\ndirect\n0.902408 0.768418 0.437796 Li\n0.318578 0.911756 0.435526 Li\n0.664717 0.674898 0.114758 Li\n0.319071 0.767933 0.943600 Li\n0.910300 0.322148 0.940749 Li\n0.227249 0.684300 0.557806 Li\n0.770654 0.326641 0.436922 Li\n0.679626 0.092624 0.560692 Li\n0.973181 0.981316 0.004023 Li\n0.437751 0.564342 0.753431 V\n0.569029 0.430539 0.248390 V\n0.007131 0.564348 0.245214 V\n0.003469 0.432553 0.751070 V\n0.567465 0.996839 0.754186 V\n0.429480 0.004370 0.247962 V\n0.777963 0.913301 0.158191 P\n0.913077 0.768875 0.658330 P\n0.319742 0.912373 0.655958 P\n0.669246 0.663740 0.872812 P\n0.667602 0.666660 0.371463 P\n0.317445 0.774240 0.157091 P\n0.232111 0.680405 0.340353 P\n0.911830 0.315703 0.155403 P\n0.083898 0.691325 0.843069 P\n0.770955 0.319777 0.658266 P\n0.690290 0.222331 0.841008 P\n0.336005 0.335362 0.631331 P\n0.336530 0.330669 0.126786 P\n0.682641 0.085341 0.343244 P\n0.083609 0.229594 0.340007 P\n0.224992 0.083097 0.840154 P\n0.756841 0.998436 0.434510 O\n0.749067 0.916374 0.660458 O\n0.004163 0.788257 0.926821 O\n0.918789 0.740266 0.167402 O\n0.627298 0.899487 0.165973 O\n0.676210 0.803989 0.829315 O\n0.479311 0.903869 0.677944 O\n0.211126 0.992737 0.921286 O\n0.341524 0.918551 0.165534 O\n0.817410 0.668025 0.328454 O\n0.903495 0.617774 0.680205 O\n0.514428 0.813953 0.332289 O\n0.660270 0.659364 0.979340 O\n0.670918 0.667163 0.478199 O\n0.513788 0.667733 0.832368 O\n0.897909 0.481215 0.170719 O\n0.815299 0.507777 0.834545 O\n0.341594 0.742552 0.666178 O\n0.209865 0.788945 0.248781 O\n0.238618 0.759831 0.430249 O\n0.233164 0.778352 0.067867 O\n0.482429 0.627247 0.170469 O\n0.672037 0.512820 0.333197 O\n0.259451 0.654391 0.837014 O\n0.618696 0.479763 0.679557 O\n0.913644 0.345314 0.667054 O\n0.008765 0.787499 0.745094 O\n0.001093 0.753258 0.567455 O\n0.988920 0.237297 0.424471 O\n0.083131 0.661580 0.339799 O\n0.382256 0.522153 0.324159 O\n0.742466 0.342582 0.164856 O\n0.334838 0.486106 0.675663 O\n0.532803 0.381452 0.826796 O\n0.787249 0.218120 0.923020 O\n0.755963 0.250172 0.567414 O\n0.788499 0.204202 0.743810 O\n0.666334 0.250190 0.341774 O\n0.182233 0.481941 0.174307 O\n0.081369 0.534419 0.829750 O\n0.479380 0.335427 0.170511 O\n0.321946 0.345360 0.021436 O\n0.326251 0.349708 0.525998 O\n0.485533 0.186440 0.667887 O\n0.088975 0.383144 0.320474 O\n0.185116 0.340287 0.679591 O\n0.655257 0.086269 0.836018 O\n0.795791 0.992308 0.255532 O\n0.796335 0.995494 0.075006 O\n0.524120 0.093375 0.323060 O\n0.325941 0.191946 0.172029 O\n0.376592 0.090873 0.829926 O\n0.081014 0.255969 0.836618 O\n0.986607 0.240054 0.063692 O\n0.007045 0.206085 0.243206 O\n0.251574 0.084772 0.340711 O\n0.250475 0.984146 0.563132 O\n0.202966 0.008235 0.741969 O\n",
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"formula_full": "Li9 V6 P16 O58",
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"energy": -676.24349369,
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},
{
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"formula_full": "Li9 Mn2 Co5 O16",
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{
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"elements": [
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"density": 4.125653905932058,
"density_atomic": 0.043522476093556986,
"volume": 689.2990172597547,
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"formula_full": "Ho6 Mg6 S18",
"formula_reduced": "HoMgS3",
"formula_anonymous": "ABC3",
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{
"id": "mp-33104",
"created_at": "2022-09-04T14:45:32.884360Z",
"structure_string": "Sm4 O2\n1.0\n-2.454625 2.454625 5.472343\n2.454625 -2.454625 5.472343\n2.454625 2.454625 -5.472343\nSm O\n4 2\ndirect\n0.734693 0.734693 0.000000 Sm\n0.265307 0.265307 0.000000 Sm\n0.015307 0.515307 0.500000 Sm\n0.484693 0.984693 0.500000 Sm\n0.500000 0.500000 0.000000 O\n0.250000 0.750000 0.500000 O\n",
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"spacegroup": 141
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{
"id": "mp-1316235",
"created_at": "2022-09-04T14:45:32.909523Z",
"structure_string": "Li1 Cr1 Co2 O6\n1.0\n5.905561 -2.837937 -0.021200\n0.646586 2.835642 -0.021340\n-1.448332 0.284961 5.789281\nLi Cr Co O\n1 1 2 6\ndirect\n0.330040 0.662395 0.830873 Li\n0.329218 0.666494 0.333447 Cr\n0.680315 0.360145 0.654753 Co\n0.991712 0.984918 0.007932 Co\n0.008542 0.501619 0.214335 O\n0.360798 0.192666 0.573044 O\n0.298664 0.143568 0.094018 O\n0.687725 0.816761 0.882242 O\n0.655571 0.857273 0.447598 O\n0.990749 0.480827 0.795092 O\n",
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}