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{
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{
"id": "mp-1206135",
"created_at": "2022-09-04T14:48:25.621887Z",
"structure_string": "Hf6 Fe1 Sb2\n1.0\n3.867012 -6.697862 0.000000\n3.867012 6.697862 0.000000\n0.000000 0.000000 3.574023\nHf Fe Sb\n6 1 2\ndirect\n0.239421 0.000000 0.500000 Hf\n0.000000 0.239421 0.500000 Hf\n0.760579 0.760579 0.500000 Hf\n0.605623 0.000000 0.000000 Hf\n0.000000 0.605623 0.000000 Hf\n0.394377 0.394377 0.000000 Hf\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.500000 Sb\n0.666667 0.333333 0.500000 Sb\n",
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{
"id": "mp-3594",
"created_at": "2022-09-04T14:48:25.272185Z",
"structure_string": "Gd6 Ga2 O12\n1.0\n4.527862 -5.678248 0.000000\n4.527862 5.678248 0.000000\n0.000000 0.000000 5.518642\nGd Ga O\n6 2 12\ndirect\n0.397078 0.602922 0.922549 Gd\n0.602922 0.397078 0.422549 Gd\n0.299189 0.087720 0.967835 Gd\n0.700811 0.912280 0.467835 Gd\n0.912280 0.700811 0.967835 Gd\n0.087720 0.299189 0.467835 Gd\n0.192519 0.807481 0.500262 Ga\n0.807481 0.192519 0.000262 Ga\n0.214990 0.785010 0.166608 O\n0.785010 0.214990 0.666608 O\n0.040216 0.959784 0.637889 O\n0.959784 0.040216 0.137889 O\n0.355319 0.324955 0.696813 O\n0.644681 0.675045 0.196813 O\n0.675045 0.644681 0.696813 O\n0.324955 0.355319 0.196813 O\n0.893610 0.419600 0.174592 O\n0.106390 0.580400 0.674592 O\n0.580400 0.106390 0.174592 O\n0.419600 0.893610 0.674592 O\n",
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"spacegroup": 36
},
{
"id": "mp-1311685",
"created_at": "2022-09-04T14:48:25.289793Z",
"structure_string": "Li8 V4 O8 F8\n1.0\n-4.316677 4.101584 0.057771\n-4.316648 -4.101551 -0.057821\n0.000040 0.114627 8.327980\nLi V O F\n8 4 8 8\ndirect\n0.497070 0.247023 0.624974 Li\n0.995057 0.745052 0.124995 Li\n0.500857 0.755812 0.374871 Li\n0.005766 0.250927 0.875160 Li\n0.751179 0.250020 0.250820 Li\n0.252932 0.756879 0.747203 Li\n0.006877 0.002891 0.502772 Li\n0.500081 0.501208 0.999219 Li\n0.745141 0.752983 0.745424 V\n0.002919 0.495165 0.504659 V\n0.253157 0.247295 0.254096 V\n0.497256 0.003193 0.995863 V\n0.769683 0.732050 0.519924 O\n0.277341 0.231710 0.011833 O\n0.481737 0.027294 0.238056 O\n0.981979 0.519767 0.730232 O\n0.228424 0.260333 0.489470 O\n0.724224 0.769621 0.982134 O\n0.510354 0.978437 0.760442 O\n0.019653 0.474158 0.267800 O\n0.230056 0.736336 0.504969 F\n0.730781 0.236377 0.005229 F\n0.986278 0.980023 0.745121 F\n0.486407 0.480797 0.244753 F\n0.014588 0.019460 0.256720 F\n0.509949 0.520802 0.756312 F\n0.770747 0.259797 0.493697 F\n0.269506 0.764589 0.993249 F\n",
"nsites": 28,
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"elements": [
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"F"
],
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"volume": 294.8379522540439,
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"formula_full": "Li8 V4 O8 F8",
"formula_reduced": "Li2V(OF)2",
"formula_anonymous": "AB2C2D2",
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{
"id": "mp-1049304",
"created_at": "2022-09-04T14:48:25.291530Z",
"structure_string": "Ba6 Mn6 F33\n1.0\n3.868030 -6.699624 0.000000\n3.868030 6.699624 0.000000\n0.000000 0.000000 14.087523\nBa Mn F\n6 6 33\ndirect\n0.538485 0.163956 0.662846 Ba\n0.149448 0.413496 0.815483 Ba\n0.625470 0.461515 0.996179 Ba\n0.586504 0.735952 0.482149 Ba\n0.264048 0.850552 0.148816 Ba\n0.836044 0.374530 0.329512 Ba\n0.540246 0.960911 0.906893 Mn\n0.850080 0.804342 0.722075 Mn\n0.195658 0.045738 0.388742 Mn\n0.420665 0.459754 0.240226 Mn\n0.954262 0.149920 0.055408 Mn\n0.039089 0.579335 0.573560 Mn\n0.677523 0.046135 0.031131 F\n0.440598 0.697226 0.945597 F\n0.368612 0.322477 0.364464 F\n0.135033 0.515918 0.467139 F\n0.521936 0.300763 0.191348 F\n0.925903 0.577393 0.176173 F\n0.484082 0.619115 0.133806 F\n0.422607 0.348510 0.842840 F\n0.778827 0.478064 0.524682 F\n0.219263 0.255889 0.079398 F\n0.380885 0.864967 0.800473 F\n0.953865 0.631388 0.697797 F\n0.359585 0.024092 0.984581 F\n0.996426 0.399975 0.014301 F\n0.664507 0.640415 0.317914 F\n0.302774 0.743372 0.612264 F\n0.975681 0.101227 0.929935 F\n0.036626 0.780737 0.412731 F\n0.990995 0.091707 0.414476 F\n0.975908 0.335493 0.651248 F\n0.100712 0.009005 0.747809 F\n0.600025 0.596451 0.680968 F\n0.403549 0.003574 0.347634 F\n0.125545 0.024319 0.263268 F\n0.744111 0.963374 0.746065 F\n0.699237 0.221173 0.858015 F\n0.256628 0.559402 0.278930 F\n0.811430 0.711068 0.844693 F\n0.899638 0.188570 0.178026 F\n0.908293 0.899288 0.081143 F\n0.651490 0.074097 0.509507 F\n0.898773 0.874455 0.596602 F\n0.288932 0.100362 0.511359 F\n",
"nsites": 45,
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"elements": [
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],
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"density": 4.049443496958176,
"density_atomic": 0.06163219235826203,
"volume": 730.1379080987305,
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"formula_full": "Ba6 Mn6 F33",
"formula_reduced": "Ba2Mn2F11",
"formula_anonymous": "A2B2C11",
"energy": -274.38075308,
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},
{
"id": "mp-863403",
"created_at": "2022-09-04T14:48:25.297950Z",
"structure_string": "Li2 Nb2 P4 O14\n1.0\n8.709973 0.000000 0.000000\n0.000000 4.985966 0.000000\n0.000000 2.279878 6.780200\nLi Nb P O\n2 2 4 14\ndirect\n0.201168 0.805664 0.676082 Li\n0.701168 0.194336 0.323918 Li\n0.556276 0.791781 0.723160 Nb\n0.056276 0.208219 0.276840 Nb\n0.876212 0.599686 0.529932 P\n0.268097 0.782441 0.082845 P\n0.768097 0.217559 0.917155 P\n0.376212 0.400314 0.470068 P\n0.733065 0.962296 0.851241 O\n0.350818 0.858280 0.885541 O\n0.019436 0.790894 0.498582 O\n0.726577 0.768583 0.500799 O\n0.377110 0.602443 0.594201 O\n0.623892 0.394495 0.921058 O\n0.890696 0.410377 0.758684 O\n0.390696 0.589623 0.241316 O\n0.123892 0.605505 0.078942 O\n0.877110 0.397557 0.405799 O\n0.226577 0.231417 0.499201 O\n0.519436 0.209106 0.501418 O\n0.850818 0.141720 0.114459 O\n0.233065 0.037704 0.148759 O\n",
"nsites": 22,
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"elements": [
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"Nb",
"P",
"O"
],
"chemical_system": "Li-Nb-O-P",
"density": 3.0880844284706375,
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"volume": 294.44801176571184,
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"formula_full": "Li2 Nb2 P4 O14",
"formula_reduced": "LiNbP2O7",
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"energy": -172.70989473,
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"spacegroup": 4
},
{
"id": "mp-1213143",
"created_at": "2022-09-04T14:48:25.323189Z",
"structure_string": "Cs2 Yb2 Mo4 O16\n1.0\n5.422647 5.464671 0.000000\n-5.422647 5.464671 0.000000\n0.000000 5.044418 5.912214\nCs Yb Mo O\n2 2 4 16\ndirect\n0.196835 0.803165 0.750000 Cs\n0.803165 0.196835 0.250000 Cs\n0.770386 0.229614 0.750000 Yb\n0.229614 0.770386 0.250000 Yb\n0.696585 0.692452 0.765630 Mo\n0.303415 0.307548 0.234370 Mo\n0.307548 0.303415 0.734370 Mo\n0.692452 0.696585 0.265630 Mo\n0.618479 0.756265 0.562839 O\n0.381521 0.243735 0.437161 O\n0.243735 0.381521 0.937161 O\n0.756265 0.618479 0.062839 O\n0.382418 0.073416 0.866518 O\n0.617582 0.926584 0.133482 O\n0.926584 0.617582 0.633482 O\n0.073416 0.382418 0.366518 O\n0.581054 0.372261 0.967861 O\n0.418946 0.627739 0.032139 O\n0.627739 0.418946 0.532139 O\n0.372261 0.581054 0.467861 O\n0.784287 0.943229 0.702855 O\n0.215713 0.056771 0.297145 O\n0.056771 0.215713 0.797145 O\n0.943229 0.784287 0.202855 O\n",
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{
"id": "mp-862869",
"created_at": "2022-09-04T14:48:25.584519Z",
"structure_string": "Pa4 S6\n1.0\n6.538922 -3.411102 0.000000\n6.538922 3.411102 0.000000\n4.759482 0.000000 5.633865\nPa S\n4 6\ndirect\n0.843561 0.843561 0.843561 Pa\n0.656439 0.656439 0.656439 Pa\n0.343561 0.343561 0.343561 Pa\n0.156439 0.156439 0.156439 Pa\n0.939838 0.250000 0.560162 S\n0.250000 0.560162 0.939838 S\n0.560162 0.939838 0.250000 S\n0.439838 0.060162 0.750000 S\n0.750000 0.439838 0.060162 S\n0.060162 0.750000 0.439838 S\n",
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{
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"structure_string": "Sr6 C60\n1.0\n-5.531811 5.531811 5.531811\n5.531811 -5.531811 5.531811\n5.531811 5.531811 -5.531811\nSr C\n6 60\ndirect\n0.500000 0.272447 0.772447 Sr\n0.227553 0.500000 0.727553 Sr\n0.727553 0.227553 0.500000 Sr\n0.272447 0.772447 0.500000 Sr\n0.772447 0.500000 0.272447 Sr\n0.500000 0.727553 0.227553 Sr\n0.747140 0.681448 0.065692 C\n0.065692 0.384244 0.318552 C\n0.681448 0.934308 0.615756 C\n0.934308 0.615756 0.681448 C\n0.318552 0.934308 0.252860 C\n0.065692 0.747140 0.681448 C\n0.681448 0.065692 0.747140 C\n0.318552 0.065692 0.384244 C\n0.934308 0.252860 0.318552 C\n0.615756 0.681448 0.934308 C\n0.252860 0.318552 0.934308 C\n0.384244 0.318552 0.065692 C\n0.852985 0.828195 0.236684 C\n0.024789 0.408489 0.171805 C\n0.616301 0.763316 0.591511 C\n0.763316 0.591511 0.616301 C\n0.383700 0.975211 0.147015 C\n0.236684 0.852985 0.828195 C\n0.828195 0.236684 0.852985 C\n0.171805 0.024789 0.408489 C\n0.975211 0.147015 0.383700 C\n0.591511 0.616301 0.763316 C\n0.147015 0.383699 0.975211 C\n0.408489 0.171805 0.024789 C\n0.147015 0.171805 0.763316 C\n0.975211 0.591511 0.828195 C\n0.383699 0.236684 0.408489 C\n0.236684 0.408489 0.383699 C\n0.616301 0.024789 0.852985 C\n0.763316 0.147015 0.171805 C\n0.171805 0.763316 0.147015 C\n0.828195 0.975211 0.591511 C\n0.024789 0.852985 0.616301 C\n0.408489 0.383699 0.236684 C\n0.852985 0.616300 0.024789 C\n0.591511 0.828195 0.975211 C\n0.829939 0.975780 0.275490 C\n0.854159 0.299710 0.024220 C\n0.554450 0.724510 0.700290 C\n0.724510 0.700290 0.554450 C\n0.445550 0.145841 0.170061 C\n0.275490 0.829939 0.975780 C\n0.975780 0.275490 0.829939 C\n0.024220 0.854159 0.299710 C\n0.145841 0.170061 0.445550 C\n0.700290 0.554450 0.724510 C\n0.170061 0.445550 0.145841 C\n0.299710 0.024220 0.854159 C\n0.170061 0.024220 0.724510 C\n0.145841 0.700290 0.975780 C\n0.445550 0.275490 0.299710 C\n0.275490 0.299710 0.445550 C\n0.554450 0.854159 0.829939 C\n0.724510 0.170061 0.024220 C\n0.024220 0.724510 0.170061 C\n0.975780 0.145841 0.700290 C\n0.854159 0.829939 0.554450 C\n0.299710 0.445550 0.275490 C\n0.829939 0.554450 0.854159 C\n0.700290 0.975780 0.145841 C\n",
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},
{
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},
{
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"structure_string": "Na18 Y6 Si12 O42\n1.0\n4.755723 -8.237154 0.000000\n4.755723 8.237154 0.000000\n0.000000 0.000000 13.936513\nNa Y Si O\n18 6 12 42\ndirect\n0.333333 0.666667 0.250065 Na\n0.666667 0.333333 0.750065 Na\n0.000000 0.000000 0.000049 Na\n0.000000 0.000000 0.500049 Na\n0.333333 0.666667 0.770380 Na\n0.666667 0.333333 0.270380 Na\n0.015193 0.685184 0.087574 Na\n0.314816 0.330009 0.087574 Na\n0.669991 0.984807 0.087574 Na\n0.984807 0.314816 0.587574 Na\n0.685184 0.669991 0.587574 Na\n0.330009 0.015193 0.587574 Na\n0.984307 0.314407 0.912627 Na\n0.685593 0.669900 0.912627 Na\n0.330100 0.015693 0.912627 Na\n0.015693 0.685593 0.412627 Na\n0.314407 0.330100 0.412627 Na\n0.669900 0.984307 0.412627 Na\n0.666667 0.333333 0.519812 Y\n0.333333 0.666667 0.019812 Y\n0.333333 0.666667 0.482155 Y\n0.666667 0.333333 0.982155 Y\n0.000000 0.000000 0.749833 Y\n0.000000 0.000000 0.249833 Y\n0.018956 0.672218 0.640795 Si\n0.327782 0.346737 0.640795 Si\n0.653263 0.981044 0.640795 Si\n0.981044 0.327782 0.140795 Si\n0.672218 0.653263 0.140795 Si\n0.346737 0.018956 0.140795 Si\n0.981989 0.327946 0.359118 Si\n0.672054 0.654043 0.359118 Si\n0.345957 0.018011 0.359118 Si\n0.018011 0.672054 0.859118 Si\n0.327946 0.345957 0.859118 Si\n0.654043 0.981989 0.859118 Si\n0.514989 0.391455 0.620810 O\n0.608545 0.123535 0.620810 O\n0.876465 0.485011 0.620810 O\n0.485011 0.608545 0.120810 O\n0.391455 0.876465 0.120810 O\n0.123535 0.514989 0.120810 O\n0.484920 0.608381 0.379221 O\n0.391619 0.876539 0.379221 O\n0.123461 0.515080 0.379221 O\n0.515080 0.391619 0.879221 O\n0.608381 0.123461 0.879221 O\n0.876539 0.484920 0.879221 O\n0.171847 0.730767 0.933377 O\n0.269233 0.441080 0.933377 O\n0.558920 0.828153 0.933377 O\n0.828153 0.269233 0.433377 O\n0.730767 0.558920 0.433377 O\n0.441080 0.171847 0.433377 O\n0.829033 0.268824 0.065788 O\n0.731176 0.560209 0.065788 O\n0.439791 0.170967 0.065788 O\n0.170967 0.731176 0.565788 O\n0.268824 0.439791 0.565788 O\n0.560209 0.829033 0.565788 O\n0.951795 0.800887 0.861164 O\n0.199113 0.150908 0.861164 O\n0.849092 0.048205 0.861164 O\n0.048205 0.199113 0.361164 O\n0.800887 0.849092 0.361164 O\n0.150908 0.951795 0.361164 O\n0.048215 0.199341 0.139006 O\n0.800659 0.848874 0.139006 O\n0.151126 0.951785 0.139006 O\n0.951785 0.800659 0.639006 O\n0.199341 0.151126 0.639006 O\n0.848874 0.048215 0.639006 O\n0.099239 0.680907 0.750090 O\n0.319093 0.418331 0.750090 O\n0.581669 0.900761 0.750090 O\n0.900761 0.319093 0.250090 O\n0.680907 0.581669 0.250090 O\n0.418331 0.099239 0.250090 O\n",
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},
{
"id": "mp-1022612",
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"structure_string": "Mg12 Zn2 Sn2\n1.0\n4.978129 0.000000 0.000000\n0.000000 6.484673 0.000000\n0.000000 0.000000 10.871838\nMg Zn Sn\n12 2 2\ndirect\n0.500000 0.249982 0.583721 Mg\n0.500000 0.750018 0.583721 Mg\n0.000000 0.260682 0.415864 Mg\n0.000000 0.739318 0.415864 Mg\n0.000000 0.000000 0.670348 Mg\n0.000000 0.000000 0.163778 Mg\n0.500000 0.749982 0.083721 Mg\n0.500000 0.250018 0.083721 Mg\n0.000000 0.760682 0.915864 Mg\n0.000000 0.239318 0.915864 Mg\n0.000000 0.500000 0.170348 Mg\n0.000000 0.500000 0.663778 Mg\n0.500000 0.000000 0.833044 Zn\n0.500000 0.500000 0.333044 Zn\n0.500000 0.000000 0.333665 Sn\n0.500000 0.500000 0.833665 Sn\n",
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{
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}
]
}