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{
"id": "jvasp-50909",
"created_at": "2022-09-04T14:37:14.183531Z",
"updated_at": "2022-09-04T14:37:14.183559Z",
"structure_string": "Li4 Cu2 S4\n1.0\n5.530687 0.016785 0.005750\n-0.016471 5.530597 0.005296\n-0.010353 -0.009722 5.802619\nLi Cu S\n4 2 4\ndirect\n0.497726 0.497308 0.237402 Li\n0.997367 0.997692 0.237402 Li\n0.496835 0.497277 0.737451 Li\n0.997338 0.996755 0.737450 Li\n0.497387 -0.002672 0.737261 Cu\n0.497394 -0.002667 0.237482 Cu\n0.730630 0.230572 0.487720 S\n0.730450 0.764113 0.987409 S\n0.264170 0.230390 0.987393 S\n0.264098 0.764041 0.487084 S\n",
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{
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"structure_string": "Ni4 Sb2 Te4\n1.0\n3.943975 0.000000 -0.000000\n-1.971987 3.415582 -0.000000\n-0.000000 -0.000000 15.964550\nNi Sb Te\n4 2 4\ndirect\n0.000000 0.000000 0.166287 Ni\n0.000000 0.000000 0.666287 Ni\n0.000000 0.000000 0.833713 Ni\n0.000000 0.000000 0.333713 Ni\n0.333333 0.666667 0.250000 Sb\n0.666667 0.333333 0.750000 Sb\n0.333333 0.666667 0.588838 Te\n0.666667 0.333333 0.088838 Te\n0.666667 0.333333 0.411162 Te\n0.333333 0.666667 0.911162 Te\n",
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{
"id": "jvasp-12872",
"created_at": "2022-09-04T14:37:26.968901Z",
"updated_at": "2022-09-04T14:37:26.968919Z",
"structure_string": "Tl1 Cu2 S2\n1.0\n3.661207 0.000000 -0.994728\n-0.270262 3.651219 -0.994728\n0.009250 0.009961 7.269154\nTl Cu S\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Tl\n0.250000 0.750000 0.499999 Cu\n0.750001 0.250000 0.499999 Cu\n0.645793 0.645792 0.291583 S\n0.354208 0.354208 0.708416 S\n",
"nsites": 5,
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"elements": [
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"density": 6.755243896754536,
"density_atomic": 0.05141618379284253,
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"formula_full": "Tl1 Cu2 S2",
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},
{
"id": "jvasp-10662",
"created_at": "2022-09-04T14:37:10.906061Z",
"updated_at": "2022-09-04T14:37:10.906080Z",
"structure_string": "Na4 Pd2 S4\n1.0\n3.575628 0.000000 0.000000\n-1.787814 5.164803 0.000000\n0.000000 0.000000 10.850584\nNa Pd S\n4 2 4\ndirect\n0.432281 0.864559 0.876027 Na\n0.567720 0.135440 0.376028 Na\n0.827188 0.654374 0.587958 Na\n0.172814 0.345625 0.087959 Na\n0.134696 0.269392 0.751256 Pd\n0.865305 0.730608 0.251256 Pd\n0.546402 0.092804 0.633128 S\n0.453599 0.907195 0.133128 S\n0.720979 0.441955 0.871629 S\n0.279023 0.558044 0.371629 S\n",
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"elements": [
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"chemical_system": "Na-Pd-S",
"density": 3.588699049412965,
"density_atomic": 0.04990462495795473,
"volume": 200.3822292708366,
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"formula_full": "Na4 Pd2 S4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 36
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{
"id": "jvasp-17961",
"created_at": "2022-09-04T14:37:27.101037Z",
"updated_at": "2022-09-04T14:37:27.101066Z",
"structure_string": "Dy1 Ge2 Ru2\n1.0\n3.962640 0.000000 -1.564539\n-0.617715 3.914198 -1.564539\n-0.010803 -0.012641 5.773164\nDy Ge Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Dy\n0.629478 0.629479 0.258956 Ge\n0.370522 0.370522 0.741044 Ge\n0.750000 0.250000 0.500000 Ru\n0.250000 0.750001 0.500000 Ru\n",
"nsites": 5,
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"elements": [
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],
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"volume": 89.38824865598934,
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"formula_full": "Dy1 Ge2 Ru2",
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"formula_anonymous": "AB2C2",
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"spacegroup": 139
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{
"id": "jvasp-57823",
"created_at": "2022-09-04T14:37:14.081080Z",
"updated_at": "2022-09-04T14:37:14.081105Z",
"structure_string": "H8 C4 O8\n1.0\n3.458194 0.000000 0.000000\n0.000000 5.349098 0.000000\n0.000000 0.000000 10.148202\nH C O\n8 4 8\ndirect\n0.069344 0.328212 0.603042 H\n0.535907 0.353005 0.358625 H\n0.964091 0.353005 0.858625 H\n0.035908 0.853005 0.141375 H\n0.569344 0.828212 0.896958 H\n0.930655 0.828212 0.396958 H\n0.430655 0.328212 0.103042 H\n0.464092 0.853005 0.641375 H\n0.684578 0.666673 0.842193 C\n0.815420 0.666673 0.342193 C\n0.184579 0.166673 0.657807 C\n0.315421 0.166673 0.157807 C\n0.650275 0.644782 0.720896 O\n0.642535 0.499979 0.415972 O\n0.349724 0.144782 0.279104 O\n0.142535 -0.000021 0.084028 O\n0.150276 0.144782 0.779104 O\n0.357464 -0.000021 0.584028 O\n0.857464 0.499979 0.915972 O\n0.849723 0.644782 0.220896 O\n",
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"elements": [
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"O"
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"density_atomic": 0.10653958109247538,
"volume": 187.7236590844128,
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"formula_full": "H8 C4 O8",
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"spacegroup": 33
},
{
"id": "jvasp-13989",
"created_at": "2022-09-04T14:37:20.134500Z",
"updated_at": "2022-09-04T14:37:20.134529Z",
"structure_string": "Yb4 Mg2 Si4\n1.0\n7.185922 0.000000 0.000000\n0.000000 7.185922 0.000000\n0.000000 0.000000 4.461190\nYb Mg Si\n4 2 4\ndirect\n0.325958 0.825958 0.500000 Yb\n0.825958 0.674041 0.500000 Yb\n0.174042 0.325958 0.500000 Yb\n0.674041 0.174042 0.500000 Yb\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mg\n0.881359 0.381359 0.000000 Si\n0.381359 0.118641 0.000000 Si\n0.118641 0.618641 0.000000 Si\n0.618641 0.881359 0.000000 Si\n",
"nsites": 10,
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],
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"density": 6.149494687182783,
"density_atomic": 0.04340944989858863,
"volume": 230.36458705101282,
"volume_molar": 13.872879693404725,
"formula_full": "Yb4 Mg2 Si4",
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"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-11550",
"created_at": "2022-09-04T14:37:19.759536Z",
"updated_at": "2022-09-04T14:37:19.759563Z",
"structure_string": "Ca4 Sn2 N4\n1.0\n5.118207 -0.002328 0.003337\n-2.556454 5.551934 -0.143010\n-0.005479 -2.694550 6.279328\nCa Sn N\n4 2 4\ndirect\n0.327816 0.666928 0.415651 Ca\n0.658762 0.328818 0.584014 Ca\n0.981924 0.969660 0.257673 Ca\n0.010131 0.026079 0.741997 Ca\n0.725282 0.299209 0.113554 Sn\n0.423931 0.696512 0.886106 Sn\n0.790067 0.646002 0.399472 N\n0.141933 0.349732 0.600191 N\n0.473393 0.015706 0.776946 N\n0.455556 -0.019973 0.222709 N\n",
"nsites": 10,
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"elements": [
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],
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"density_atomic": 0.05667440868961746,
"volume": 176.44648142278655,
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"formula_full": "Ca4 Sn2 N4",
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},
{
"id": "jvasp-10541",
"created_at": "2022-09-04T14:37:07.053768Z",
"updated_at": "2022-09-04T14:37:07.053803Z",
"structure_string": "K4 Ni2 P4\n1.0\n5.597248 -0.000000 -0.000000\n0.000000 5.756614 -2.712121\n-0.000000 0.019025 7.505793\nK Ni P\n4 2 4\ndirect\n0.750000 0.412897 0.825795 K\n0.750000 0.787970 0.575941 K\n0.250000 0.587102 0.174205 K\n0.250000 0.212029 0.424058 K\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.750000 0.275844 0.205536 P\n0.250000 0.070307 0.794463 P\n0.250000 0.724155 0.794463 P\n0.750000 0.929691 0.205536 P\n",
"nsites": 10,
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"elements": [
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"density": 2.7272244429300385,
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"volume": 242.13443624997979,
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"formula_full": "K4 Ni2 P4",
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},
{
"id": "jvasp-50198",
"created_at": "2022-09-04T14:37:06.845644Z",
"updated_at": "2022-09-04T14:37:06.845670Z",
"structure_string": "Li1 Ni2 S2\n1.0\n3.677628 0.000000 0.000000\n-1.838814 3.184470 -0.000449\n0.000000 0.001057 6.117632\nLi Ni S\n1 2 2\ndirect\n-0.000038 0.000000 0.000000 Li\n0.333280 0.666639 0.369188 Ni\n0.666641 0.333362 0.630811 Ni\n0.333290 0.666659 0.743256 S\n0.666631 0.333342 0.256743 S\n",
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"spacegroup": 164
},
{
"id": "jvasp-34203",
"created_at": "2022-09-04T14:37:07.810703Z",
"updated_at": "2022-09-04T14:37:07.810730Z",
"structure_string": "Li2 C4 O4\n1.0\n3.260189 0.028512 -0.356309\n-0.845816 5.629740 -1.721428\n0.041553 -0.000437 5.947348\nLi C O\n2 4 4\ndirect\n0.499999 0.355138 0.644861 Li\n0.499999 0.644861 0.355138 Li\n0.000000 0.108709 0.891290 C\n0.167103 0.138938 0.138938 C\n-0.000000 0.891290 0.108709 C\n0.832892 0.861061 0.861062 C\n0.631119 0.693280 0.693280 O\n-0.000001 0.758933 0.241067 O\n-0.000002 0.241067 0.758933 O\n0.368880 0.306719 0.306719 O\n",
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],
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"volume": 109.37987712252753,
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"formula_full": "Li2 C4 O4",
"formula_reduced": "Li(CO)2",
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"spacegroup": 12
},
{
"id": "jvasp-11068",
"created_at": "2022-09-04T14:37:14.109524Z",
"updated_at": "2022-09-04T14:37:14.109549Z",
"structure_string": "Ba2 Be4 N4\n1.0\n4.959632 0.000000 -2.774280\n-1.551855 4.710595 -2.774280\n0.009551 0.013203 5.837429\nBa Be N\n2 4 4\ndirect\n0.750000 0.749999 0.499999 Ba\n0.250000 0.249999 0.500000 Ba\n0.628507 0.128507 -0.000000 Be\n0.871493 0.628507 -0.000000 Be\n0.128508 0.371492 -0.000000 Be\n0.371493 0.871492 -0.000000 Be\n0.333875 0.166125 -0.000000 N\n0.166125 0.666124 -0.000000 N\n0.666125 0.833874 -0.000000 N\n0.833875 0.333875 -0.000000 N\n",
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}