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{
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{
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{
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"structure_string": "La1 Ti1 O3\n1.0\n3.958938 0.000000 0.000000\n0.000000 3.958938 0.000000\n0.000000 0.000000 3.958938\nLa Ti O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Ti\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 5,
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"elements": [
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"formula_full": "La1 Ti1 O3",
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"spacegroup": 221
},
{
"id": "mp-1192622",
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"structure_string": "Pu2 B8 Cl2 O16\n1.0\n5.662040 3.251052 0.000000\n-5.662040 3.251052 0.000000\n0.000000 2.455449 8.948439\nPu B Cl O\n2 8 2 16\ndirect\n0.614656 0.224977 0.398669 Pu\n0.224977 0.614656 0.898669 Pu\n0.966486 0.895324 0.312538 B\n0.895324 0.966486 0.812538 B\n0.145372 0.339476 0.245479 B\n0.339476 0.145372 0.745479 B\n0.245646 0.754545 0.226783 B\n0.754545 0.245646 0.726783 B\n0.532861 0.640257 0.293187 B\n0.640257 0.532861 0.793187 B\n0.368335 0.736582 0.573681 Cl\n0.736582 0.368335 0.073681 Cl\n0.064221 0.496438 0.290594 O\n0.496438 0.064221 0.790594 O\n0.946795 0.092684 0.313377 O\n0.092684 0.946795 0.813377 O\n0.746606 0.670966 0.332845 O\n0.670966 0.746606 0.832845 O\n0.197566 0.383070 0.078962 O\n0.383070 0.197566 0.578962 O\n0.185936 0.913300 0.292289 O\n0.913300 0.185936 0.792289 O\n0.260578 0.791790 0.063819 O\n0.791790 0.260578 0.563819 O\n0.491928 0.820349 0.249182 O\n0.820349 0.491928 0.749182 O\n0.373375 0.400319 0.295385 O\n0.400319 0.373375 0.795385 O\n",
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"volume": 329.43832925788496,
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"formula_full": "Pu2 B8 Cl2 O16",
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"formula_anonymous": "ABC4D8",
"energy": -241.54797091,
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"updated_at": "2021-11-28T01:37:23.491000Z",
"spacegroup": 9
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{
"id": "mp-30852",
"created_at": "2022-09-04T14:46:15.115717Z",
"structure_string": "Ti1 Pt8\n1.0\n-4.214430 4.214430 1.970165\n4.214430 -4.214430 1.970165\n4.214430 4.214430 -1.970165\nTi Pt\n1 8\ndirect\n0.000000 0.000000 0.000000 Ti\n0.338116 0.661884 0.000000 Pt\n0.661884 0.338116 0.000000 Pt\n0.338116 0.338116 0.676232 Pt\n0.671028 0.000000 0.671028 Pt\n0.000000 0.671028 0.671028 Pt\n0.000000 0.328972 0.328972 Pt\n0.328972 0.000000 0.328972 Pt\n0.661884 0.661884 0.323768 Pt\n",
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"density": 19.082725895430062,
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"volume": 139.97171390956044,
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"formula_full": "Ti1 Pt8",
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"formula_anonymous": "AB8",
"energy": -60.37475542,
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"updated_at": "2021-11-28T01:37:31.788000Z",
"spacegroup": 139
},
{
"id": "mp-570324",
"created_at": "2022-09-04T14:46:11.642336Z",
"structure_string": "Rb2 Te1 Br6\n1.0\n-3.914476 3.914476 5.613495\n3.914476 -3.914476 5.613495\n3.914476 3.914476 -5.613495\nRb Te Br\n2 1 6\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.000000 0.000000 0.000000 Te\n0.267224 0.774695 0.041919 Br\n0.243707 0.243707 0.000000 Br\n0.774695 0.732776 0.507471 Br\n0.225305 0.267224 0.492529 Br\n0.756293 0.756293 0.000000 Br\n0.732776 0.225305 0.958081 Br\n",
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],
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"volume": 344.06508288720244,
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"formula_full": "Rb2 Te1 Br6",
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"formula_anonymous": "AB2C6",
"energy": -27.6564133,
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"updated_at": "2021-11-28T01:37:24.350000Z",
"spacegroup": 87
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{
"id": "mp-20984",
"created_at": "2022-09-04T14:46:11.642012Z",
"structure_string": "Ce3 In1\n1.0\n4.814982 0.000000 0.000000\n0.000000 4.814982 0.000000\n0.000000 0.000000 4.814982\nCe In\n3 1\ndirect\n0.500000 0.500000 0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 In\n",
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"density": 7.960743077425249,
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"volume": 111.63079143153016,
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"spacegroup": 221
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{
"id": "mp-12728",
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"structure_string": "Eu2 Tm2 Cu2 S6\n1.0\n1.941391 -6.406033 0.000000\n1.941391 6.406033 0.000000\n0.000000 0.000000 10.075711\nEu Tm Cu S\n2 2 2 6\ndirect\n0.751056 0.248944 0.250000 Eu\n0.248944 0.751056 0.750000 Eu\n0.000000 0.000000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.525840 0.474160 0.750000 Cu\n0.474160 0.525840 0.250000 Cu\n0.079642 0.920358 0.250000 S\n0.920358 0.079642 0.750000 S\n0.637823 0.362177 0.568317 S\n0.637823 0.362177 0.931683 S\n0.362177 0.637823 0.068317 S\n0.362177 0.637823 0.431683 S\n",
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"formula_full": "Eu2 Tm2 Cu2 S6",
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{
"id": "mp-8179",
"created_at": "2022-09-04T14:46:11.655161Z",
"structure_string": "Li2 Tl2 O4\n1.0\n-2.317934 2.317934 4.652337\n2.317934 -2.317934 4.652337\n2.317934 2.317934 -4.652337\nLi Tl O\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Li\n0.250000 0.750000 0.500000 Li\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Tl\n0.243437 0.243437 0.000000 O\n0.756563 0.756563 0.000000 O\n0.993437 0.493437 0.500000 O\n0.506563 0.006563 0.500000 O\n",
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{
"id": "mp-541857",
"created_at": "2022-09-04T14:46:21.369222Z",
"structure_string": "Ga8 P8 H32 O48\n1.0\n8.689086 0.000000 0.000000\n0.000000 9.834547 0.000000\n0.000000 0.000000 10.134490\nGa P H O\n8 8 32 48\ndirect\n0.151975 0.171348 0.132376 Ga\n0.651975 0.328652 0.867624 Ga\n0.848025 0.671348 0.367624 Ga\n0.348025 0.828652 0.632376 Ga\n0.848025 0.828652 0.867624 Ga\n0.348025 0.671348 0.132376 Ga\n0.151975 0.328652 0.632376 Ga\n0.651975 0.171348 0.367624 Ga\n0.470063 0.355856 0.148767 P\n0.970063 0.144144 0.851233 P\n0.529937 0.855856 0.351233 P\n0.029937 0.644144 0.648767 P\n0.529937 0.644144 0.851233 P\n0.029937 0.855856 0.148767 P\n0.470063 0.144144 0.648767 P\n0.970063 0.355856 0.351233 P\n0.293453 0.958575 0.070145 H\n0.793453 0.541425 0.929855 H\n0.706547 0.458575 0.429855 H\n0.206547 0.041425 0.570145 H\n0.706547 0.041425 0.929855 H\n0.206547 0.458575 0.070145 H\n0.293453 0.541425 0.570145 H\n0.793453 0.958575 0.429855 H\n0.354523 0.072826 0.967025 H\n0.854523 0.427174 0.032975 H\n0.645477 0.572826 0.532975 H\n0.145477 0.927174 0.467025 H\n0.645477 0.927174 0.032975 H\n0.145477 0.572826 0.967025 H\n0.354523 0.427174 0.467025 H\n0.854523 0.072826 0.532975 H\n0.337204 0.081714 0.322551 H\n0.837204 0.418286 0.677449 H\n0.662796 0.581714 0.177449 H\n0.162796 0.918286 0.822551 H\n0.662796 0.918286 0.677449 H\n0.162796 0.581714 0.322551 H\n0.337204 0.418286 0.822551 H\n0.837204 0.081714 0.177449 H\n0.190214 0.174844 0.376909 H\n0.690214 0.325156 0.623091 H\n0.809786 0.674844 0.123091 H\n0.309786 0.825156 0.876909 H\n0.809786 0.825156 0.623091 H\n0.309786 0.674844 0.376909 H\n0.190214 0.325156 0.876909 H\n0.690214 0.174844 0.123091 H\n0.298933 0.327591 0.111233 O\n0.798933 0.172409 0.888767 O\n0.701067 0.827591 0.388767 O\n0.201067 0.672409 0.611233 O\n0.701067 0.672409 0.888767 O\n0.201067 0.827591 0.111233 O\n0.298933 0.172409 0.611233 O\n0.798933 0.327591 0.388767 O\n0.582536 0.287737 0.048077 O\n0.082536 0.212263 0.951923 O\n0.417464 0.787737 0.451923 O\n0.917464 0.712263 0.548077 O\n0.417464 0.712263 0.951923 O\n0.917464 0.787737 0.048077 O\n0.582536 0.212263 0.548077 O\n0.082536 0.287737 0.451923 O\n0.503802 0.296328 0.286711 O\n0.003802 0.203672 0.713289 O\n0.496198 0.796328 0.213289 O\n0.996198 0.703672 0.786711 O\n0.496198 0.703672 0.713289 O\n0.996198 0.796328 0.286711 O\n0.503802 0.203672 0.786711 O\n0.003802 0.296328 0.213289 O\n0.493702 0.512580 0.144888 O\n0.993702 0.987420 0.855112 O\n0.506298 0.012580 0.355112 O\n0.006298 0.487420 0.644888 O\n0.506298 0.487420 0.855112 O\n0.006298 0.012580 0.144888 O\n0.493702 0.987420 0.644888 O\n0.993702 0.512580 0.355112 O\n0.328760 0.056346 0.059678 O\n0.828760 0.443654 0.940322 O\n0.671240 0.556346 0.440322 O\n0.171240 0.943654 0.559678 O\n0.671240 0.943654 0.940322 O\n0.171240 0.556346 0.059678 O\n0.328760 0.443654 0.559678 O\n0.828760 0.056346 0.440322 O\n0.226410 0.107605 0.308918 O\n0.726410 0.392395 0.691082 O\n0.773590 0.607605 0.191082 O\n0.273590 0.892395 0.808918 O\n0.773590 0.892395 0.691082 O\n0.273590 0.607605 0.308918 O\n0.226410 0.392395 0.808918 O\n0.726410 0.107605 0.191082 O\n",
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"density": 3.0790024036149384,
"density_atomic": 0.11085132247617131,
"volume": 866.0248507241421,
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"formula_full": "Ga8 P8 H32 O48",
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{
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}