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{
"id": "mp-1200221",
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"formula_full": "Nd4 H44 C20 N12 O42",
"formula_reduced": "Nd2H22C10(N2O7)3",
"formula_anonymous": "A2B6C10D21E22",
"energy": -826.44429754,
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"updated_at": "2021-11-28T01:38:04.068000Z",
"spacegroup": 15
},
{
"id": "mp-34169",
"created_at": "2022-09-04T14:46:58.375998Z",
"structure_string": "Zn1 In2 Se4\n1.0\n-2.940434 2.940434 5.758096\n2.940434 -2.940434 5.758096\n2.940434 2.940434 -5.758096\nZn In Se\n1 2 4\ndirect\n0.500000 0.500000 0.000000 Zn\n0.750000 0.250000 0.500000 In\n0.250000 0.750000 0.500000 In\n0.649826 0.130718 0.000000 Se\n0.869282 0.869282 0.519108 Se\n0.130718 0.649826 0.000000 Se\n0.350174 0.350174 0.480892 Se\n",
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"volume": 199.14149548206504,
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"formula_full": "Zn1 In2 Se4",
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"formula_anonymous": "AB2C4",
"energy": -26.78328451,
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"spacegroup": 121
},
{
"id": "mp-19086",
"created_at": "2022-09-04T14:47:08.391889Z",
"structure_string": "Ba3 Co3 O6\n1.0\n2.957161 -5.121953 0.000000\n2.957161 5.121953 0.000000\n0.000000 0.000000 6.893892\nBa Co O\n3 3 6\ndirect\n0.653293 0.000000 0.833333 Ba\n0.000000 0.653293 0.166667 Ba\n0.346707 0.346707 0.500000 Ba\n0.401245 0.401245 0.000000 Co\n0.000000 0.598755 0.666667 Co\n0.598755 0.000000 0.333333 Co\n0.128047 0.430780 0.870882 O\n0.569220 0.697268 0.204215 O\n0.302732 0.871953 0.537548 O\n0.697268 0.569220 0.795785 O\n0.430780 0.128047 0.129118 O\n0.871953 0.302732 0.462452 O\n",
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"elements": [
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"density": 5.444941560556691,
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"formula_full": "Ba3 Co3 O6",
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"spacegroup": 152
},
{
"id": "mp-1224117",
"created_at": "2022-09-04T14:47:16.109366Z",
"structure_string": "Hg4 H8 S4 O20\n1.0\n5.553139 0.000000 0.000000\n0.000000 8.053456 0.000000\n0.000000 0.000000 9.135035\nHg H S O\n4 8 4 20\ndirect\n0.751190 0.367447 0.707415 Hg\n0.751190 0.867447 0.792585 Hg\n0.251190 0.632553 0.292585 Hg\n0.251190 0.132553 0.207415 Hg\n0.751516 0.300230 0.006330 H\n0.751516 0.800230 0.493670 H\n0.251516 0.699770 0.993670 H\n0.251516 0.199770 0.506330 H\n0.887066 0.470678 0.986957 H\n0.387066 0.529322 0.013043 H\n0.387066 0.029322 0.486957 H\n0.887066 0.970678 0.513043 H\n0.749997 0.407499 0.358569 S\n0.749997 0.907499 0.141431 S\n0.249997 0.592501 0.641431 S\n0.249997 0.092501 0.858569 S\n0.529368 0.380921 0.266673 O\n0.970239 0.880640 0.233609 O\n0.029368 0.619079 0.733327 O\n0.470239 0.119360 0.766391 O\n0.470239 0.619360 0.733609 O\n0.029368 0.119079 0.766673 O\n0.970239 0.380640 0.266391 O\n0.529368 0.880921 0.233327 O\n0.750119 0.277574 0.479970 O\n0.750119 0.777574 0.020030 O\n0.250119 0.722426 0.520030 O\n0.250119 0.222426 0.979970 O\n0.744379 0.407521 0.954373 O\n0.744379 0.907521 0.545627 O\n0.244379 0.592479 0.045627 O\n0.244379 0.092479 0.454373 O\n0.750126 0.575475 0.420172 O\n0.750126 0.075475 0.079828 O\n0.250126 0.424525 0.579828 O\n0.250126 0.924525 0.920172 O\n",
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"formula_full": "Hg4 H8 S4 O20",
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{
"id": "mp-1032269",
"created_at": "2022-09-04T14:47:06.173566Z",
"structure_string": "Mg6 Co1 Ni1 O8\n1.0\n8.531299 0.000000 0.000000\n0.000000 4.247878 0.000000\n0.000000 0.000000 4.247878\nMg Co Ni O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247905 0.000000 0.500000 Mg\n0.752095 0.000000 0.500000 Mg\n0.247905 0.500000 0.000000 Mg\n0.752095 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Ni\n0.251540 0.000000 0.000000 O\n0.748460 0.000000 0.000000 O\n0.250296 0.500000 0.500000 O\n0.749704 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"formula_full": "Mg6 Co1 Ni1 O8",
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},
{
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"structure_string": "Na6 Li2 Mo4 O16\n1.0\n0.000000 -9.183229 0.000000\n-6.451028 4.591614 3.232201\n1.167474 0.000000 -8.823402\nNa Li Mo O\n6 2 4 16\ndirect\n0.627871 0.291345 0.868341 Na\n0.663474 0.291345 0.368341 Na\n0.331420 0.484127 0.882778 Na\n0.152707 0.484127 0.382778 Na\n0.154803 0.976454 0.889562 Na\n0.821651 0.976454 0.389562 Na\n0.544709 0.599310 0.627718 Li\n0.054601 0.599310 0.127718 Li\n0.768975 0.031132 0.993974 Mo\n0.262157 0.031132 0.493974 Mo\n0.989398 0.471499 0.700015 Mo\n0.482101 0.471499 0.200015 Mo\n0.490154 0.240953 0.120359 O\n0.750800 0.240953 0.620359 O\n0.119597 0.368526 0.622376 O\n0.248929 0.368526 0.122376 O\n0.006868 0.616082 0.598251 O\n0.609213 0.616082 0.098251 O\n0.528783 0.799428 0.862318 O\n0.270645 0.799428 0.362318 O\n0.879183 0.913578 0.886493 O\n0.034395 0.913578 0.386493 O\n0.312659 0.136094 0.732700 O\n0.823434 0.136094 0.232700 O\n0.580624 0.662530 0.443492 O\n0.081906 0.662530 0.943492 O\n0.431098 0.273541 0.490823 O\n0.842444 0.273541 0.990823 O\n",
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"formula_full": "Na6 Li2 Mo4 O16",
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{
"id": "mp-1191037",
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"structure_string": "Ag2 As2 Se6 F12\n1.0\n8.006084 4.743738 0.000000\n-8.006084 4.743738 0.000000\n0.000000 0.248606 5.436547\nAg As Se F\n2 2 6 12\ndirect\n0.500000 0.500000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.825824 0.174176 0.000000 As\n0.174176 0.825824 0.000000 As\n0.277687 0.277687 0.614677 Se\n0.722313 0.722313 0.385323 Se\n0.278898 0.506470 0.398432 Se\n0.506470 0.278898 0.398432 Se\n0.721102 0.493530 0.601568 Se\n0.493530 0.721102 0.601568 Se\n0.017938 0.205377 0.116264 F\n0.205377 0.017938 0.116264 F\n0.982062 0.794623 0.883736 F\n0.794623 0.982062 0.883736 F\n0.930900 0.271947 0.718839 F\n0.271947 0.930900 0.718839 F\n0.069100 0.728053 0.281161 F\n0.728053 0.069100 0.281161 F\n0.638841 0.142890 0.881907 F\n0.142890 0.638841 0.881907 F\n0.361159 0.857110 0.118093 F\n0.857110 0.361159 0.118093 F\n",
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{
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