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{
"id": "mp-756159",
"created_at": "2022-09-04T14:41:26.791518Z",
"structure_string": "Li3 Ni5 O8\n1.0\n0.000000 3.048299 -4.982015\n1.674709 -2.547052 -4.982015\n-5.077976 1.528442 -2.488381\nLi Ni O\n3 5 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.476427 0.261787 0.785360 O\n0.992484 0.257463 0.757569 O\n0.499894 0.750053 0.757569 O\n0.992484 0.750053 0.757569 O\n0.007516 0.249947 0.242431 O\n0.500106 0.249947 0.242431 O\n0.007516 0.742537 0.242431 O\n0.523573 0.738213 0.214640 O\n",
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"spacegroup": 166
},
{
"id": "mp-766423",
"created_at": "2022-09-04T14:41:26.799835Z",
"structure_string": "Li16 Bi2 S12\n1.0\n3.557315 -6.161451 0.000000\n3.557315 6.161451 0.000000\n0.000000 0.000000 13.479143\nLi Bi S\n16 2 12\ndirect\n0.000000 0.674066 0.765500 Li\n0.000000 0.611192 0.132805 Li\n0.000000 0.388808 0.632805 Li\n0.000000 0.325934 0.265500 Li\n0.333333 0.666667 0.396091 Li\n0.333333 0.666667 0.896091 Li\n0.325934 0.325934 0.765500 Li\n0.388808 0.388808 0.132805 Li\n0.611192 0.611192 0.632805 Li\n0.325934 0.000000 0.265500 Li\n0.674066 0.674066 0.265500 Li\n0.388808 0.000000 0.632805 Li\n0.666667 0.333333 0.896091 Li\n0.666667 0.333333 0.396091 Li\n0.611192 0.000000 0.132805 Li\n0.674066 0.000000 0.765500 Li\n0.000000 0.000000 0.992205 Bi\n0.000000 0.000000 0.492205 Bi\n0.000000 0.646433 0.950276 S\n0.000000 0.353567 0.450276 S\n0.333333 0.666667 0.213633 S\n0.000000 0.000000 0.188184 S\n0.000000 0.000000 0.688184 S\n0.333333 0.666667 0.713633 S\n0.353567 0.353567 0.950276 S\n0.353567 0.000000 0.450276 S\n0.646433 0.646433 0.450276 S\n0.666667 0.333333 0.713633 S\n0.666667 0.333333 0.213633 S\n0.646433 0.000000 0.950276 S\n",
"nsites": 30,
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"elements": [
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"Bi",
"S"
],
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"density": 2.568036139906236,
"density_atomic": 0.05077192801493769,
"volume": 590.8776990145745,
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"formula_full": "Li16 Bi2 S12",
"formula_reduced": "Li8BiS6",
"formula_anonymous": "AB6C8",
"energy": -125.45813961999998,
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"updated_at": "2021-11-28T01:35:21.996000Z",
"spacegroup": 185
},
{
"id": "mp-225",
"created_at": "2022-09-04T14:41:26.805887Z",
"structure_string": "Er6 Zn30\n1.0\n4.438068 -7.686960 0.000000\n4.438068 7.686960 0.000000\n0.000000 0.000000 9.033519\nEr Zn\n6 30\ndirect\n0.189448 0.378896 0.250000 Er\n0.810552 0.189448 0.750000 Er\n0.378896 0.189448 0.750000 Er\n0.621104 0.810552 0.250000 Er\n0.189448 0.810552 0.250000 Er\n0.810552 0.621104 0.750000 Er\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.333333 0.666667 0.019295 Zn\n0.666667 0.333333 0.519295 Zn\n0.666667 0.333333 0.980705 Zn\n0.333333 0.666667 0.480705 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.000000 0.500000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.567716 0.135431 0.250000 Zn\n0.432284 0.567716 0.750000 Zn\n0.135431 0.567716 0.750000 Zn\n0.864569 0.432284 0.250000 Zn\n0.567716 0.432284 0.250000 Zn\n0.432284 0.864569 0.750000 Zn\n0.839547 0.679094 0.092825 Zn\n0.160453 0.839547 0.592825 Zn\n0.679094 0.839547 0.592825 Zn\n0.320906 0.160453 0.092825 Zn\n0.839547 0.160453 0.092825 Zn\n0.160453 0.320906 0.907175 Zn\n0.160453 0.839547 0.907175 Zn\n0.160453 0.320906 0.592825 Zn\n0.679094 0.839547 0.907175 Zn\n0.320906 0.160453 0.407175 Zn\n0.839547 0.679094 0.407175 Zn\n0.839547 0.160453 0.407175 Zn\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Er",
"Zn"
],
"chemical_system": "Er-Zn",
"density": 7.990223755928302,
"density_atomic": 0.05840727832919591,
"volume": 616.3615396885351,
"volume_molar": 10.310599864040794,
"formula_full": "Er6 Zn30",
"formula_reduced": "ErZn5",
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"spacegroup": 194
},
{
"id": "mp-1039534",
"created_at": "2022-09-04T14:41:26.809247Z",
"structure_string": "Ce4 Mg2\n1.0\n2.732645 -5.371887 0.000000\n2.732645 5.371887 0.000000\n0.000000 0.000000 5.241503\nCe Mg\n4 2\ndirect\n0.963726 0.337072 0.750000 Ce\n0.337072 0.963726 0.750000 Ce\n0.662928 0.036274 0.250000 Ce\n0.036274 0.662928 0.250000 Ce\n0.661145 0.661145 0.750000 Mg\n0.338855 0.338855 0.250000 Mg\n",
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"elements": [
"Ce",
"Mg"
],
"chemical_system": "Ce-Mg",
"density": 6.572388689468872,
"density_atomic": 0.038990188217942076,
"volume": 153.88486884089946,
"volume_molar": 15.445272349900579,
"formula_full": "Ce4 Mg2",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.027000Z",
"spacegroup": 63
},
{
"id": "mp-1346597",
"created_at": "2022-09-04T14:41:26.755614Z",
"structure_string": "Mg4 Nb4 Sb2 O16\n1.0\n2.992640 10.225137 0.000000\n-2.992640 10.225137 0.000000\n0.000000 0.395551 5.358327\nMg Nb Sb O\n4 4 2 16\ndirect\n0.420433 0.122129 0.988704 Mg\n0.877871 0.579567 0.011296 Mg\n0.576419 0.879275 0.510156 Mg\n0.120725 0.423581 0.489844 Mg\n0.287874 0.959257 0.017510 Nb\n0.040743 0.712126 0.982490 Nb\n0.710994 0.039168 0.481958 Nb\n0.960832 0.289006 0.518042 Nb\n0.676226 0.323774 0.000000 Sb\n0.331850 0.668150 0.500000 Sb\n0.165060 0.990869 0.721555 O\n0.009131 0.834940 0.278445 O\n0.833815 0.009219 0.778438 O\n0.990781 0.166185 0.221562 O\n0.456367 0.659188 0.138565 O\n0.340812 0.543633 0.861435 O\n0.542415 0.340736 0.359759 O\n0.659264 0.457585 0.640241 O\n0.290303 0.081159 0.310560 O\n0.918841 0.709697 0.689440 O\n0.835180 0.557370 0.381947 O\n0.442630 0.164820 0.618053 O\n0.162340 0.443149 0.120259 O\n0.556851 0.837660 0.879741 O\n0.081586 0.291827 0.810415 O\n0.708173 0.918414 0.189585 O\n",
"nsites": 26,
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"elements": [
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"Nb",
"Sb",
"O"
],
"chemical_system": "Mg-Nb-O-Sb",
"density": 4.903444771974333,
"density_atomic": 0.07928490802575207,
"volume": 327.93126267555346,
"volume_molar": 7.59557009014122,
"formula_full": "Mg4 Nb4 Sb2 O16",
"formula_reduced": "Mg2Nb2SbO8",
"formula_anonymous": "AB2C2D8",
"energy": -204.35111943,
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"spacegroup": 15
},
{
"id": "mp-18578",
"created_at": "2022-09-04T14:41:26.791772Z",
"structure_string": "Tl4 Zn4 As4 O16\n1.0\n5.735201 0.000000 0.000000\n0.000000 9.110829 0.000000\n0.000000 0.169103 9.172390\nTl Zn As O\n4 4 4 16\ndirect\n0.518083 0.497811 0.319246 Tl\n0.018083 0.502189 0.680754 Tl\n0.481932 0.003272 0.184029 Tl\n0.981932 0.996728 0.815971 Tl\n0.501052 0.822477 0.597950 Zn\n0.001052 0.177523 0.402050 Zn\n0.967673 0.672620 0.075340 Zn\n0.467673 0.327380 0.924660 Zn\n0.469007 0.691047 0.934489 As\n0.499268 0.188873 0.598543 As\n0.969007 0.308953 0.065511 As\n0.999268 0.811127 0.401457 As\n0.912547 0.325659 0.249003 O\n0.412547 0.674341 0.750997 O\n0.291856 0.776932 0.433451 O\n0.791856 0.223068 0.566549 O\n0.247442 0.788014 0.017367 O\n0.747442 0.211986 0.982633 O\n0.899123 0.678257 0.284845 O\n0.399123 0.321743 0.715155 O\n0.341703 0.205763 0.438417 O\n0.841703 0.794237 0.561583 O\n0.723761 0.786393 0.965195 O\n0.223761 0.213607 0.034805 O\n0.462171 0.019217 0.682084 O\n0.962171 0.980783 0.317916 O\n0.992684 0.479163 0.980471 O\n0.492684 0.520837 0.019529 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Zn",
"As",
"O"
],
"chemical_system": "As-O-Tl-Zn",
"density": 5.66417803766723,
"density_atomic": 0.05842099919142071,
"volume": 479.27971769630193,
"volume_molar": 10.308178297786405,
"formula_full": "Tl4 Zn4 As4 O16",
"formula_reduced": "TlZnAsO4",
"formula_anonymous": "ABCD4",
"energy": -159.51832659,
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"spacegroup": 4
},
{
"id": "mp-757011",
"created_at": "2022-09-04T14:41:26.808614Z",
"structure_string": "Mn4 Co2 P6 O24\n1.0\n7.331526 -4.310959 0.000000\n7.331526 4.310959 0.000000\n4.796669 0.000000 7.023362\nMn Co P O\n4 2 6 24\ndirect\n0.642459 0.642459 0.642459 Mn\n0.142459 0.142459 0.142459 Mn\n0.857541 0.857541 0.857541 Mn\n0.357541 0.357541 0.357541 Mn\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.957657 0.250000 0.542343 P\n0.542343 0.957657 0.250000 P\n0.250000 0.542343 0.957657 P\n0.750000 0.457657 0.042343 P\n0.457657 0.042343 0.750000 P\n0.042343 0.750000 0.457657 P\n0.510856 0.115683 0.310201 O\n0.310201 0.510856 0.115683 O\n0.115683 0.310201 0.510856 O\n0.943175 0.089135 0.741713 O\n0.989144 0.189799 0.384317 O\n0.758287 0.410865 0.556825 O\n0.741713 0.943175 0.089135 O\n0.556825 0.758287 0.410865 O\n0.810201 0.615683 0.010856 O\n0.410865 0.556825 0.758287 O\n0.910865 0.258287 0.056825 O\n0.615683 0.010856 0.810201 O\n0.384317 0.989144 0.189799 O\n0.089135 0.741713 0.943175 O\n0.589135 0.443175 0.241713 O\n0.189799 0.384317 0.989144 O\n0.443175 0.241713 0.589135 O\n0.258287 0.056825 0.910865 O\n0.241713 0.589135 0.443175 O\n0.010856 0.810201 0.615683 O\n0.056825 0.910865 0.258287 O\n0.884317 0.689799 0.489144 O\n0.689799 0.489144 0.884317 O\n0.489144 0.884317 0.689799 O\n",
"nsites": 36,
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"elements": [
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"P",
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"chemical_system": "Co-Mn-O-P",
"density": 3.394117887219956,
"density_atomic": 0.08108848381073305,
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"volume_molar": 7.426628883647836,
"formula_full": "Mn4 Co2 P6 O24",
"formula_reduced": "Mn2Co(PO4)3",
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"energy": -282.63739714,
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"spacegroup": 167
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{
"id": "mp-766852",
"created_at": "2022-09-04T14:41:26.831891Z",
"structure_string": "Mn3 Cr1 Te2 P6 O24\n1.0\n7.594894 -4.410887 0.000000\n7.594894 4.410887 0.000000\n5.033183 0.000000 7.197597\nMn Cr Te P O\n3 1 2 6 24\ndirect\n0.844979 0.844979 0.844979 Mn\n0.653784 0.653784 0.653784 Mn\n0.349312 0.349312 0.349312 Mn\n0.145662 0.145662 0.145662 Cr\n0.992674 0.992674 0.992674 Te\n0.499341 0.499341 0.499341 Te\n0.956263 0.249968 0.541848 P\n0.541848 0.956263 0.249968 P\n0.249968 0.541848 0.956263 P\n0.753222 0.447092 0.053148 P\n0.447092 0.053148 0.753222 P\n0.053148 0.753222 0.447092 P\n0.905807 0.692434 0.474230 O\n0.692434 0.474230 0.905807 O\n0.935330 0.088046 0.744438 O\n0.474230 0.905807 0.692434 O\n0.756122 0.401246 0.565685 O\n0.000484 0.179997 0.393216 O\n0.744438 0.935330 0.088046 O\n0.565685 0.756122 0.401246 O\n0.401246 0.565685 0.756122 O\n0.810602 0.600302 0.020446 O\n0.912905 0.251297 0.077575 O\n0.600302 0.020446 0.810602 O\n0.393216 0.000484 0.179997 O\n0.088046 0.744438 0.935330 O\n0.179997 0.393216 0.000484 O\n0.594600 0.424726 0.252344 O\n0.424726 0.252344 0.594600 O\n0.251297 0.077575 0.912905 O\n0.020446 0.810602 0.600302 O\n0.252344 0.594600 0.424726 O\n0.514940 0.099573 0.316362 O\n0.077575 0.912905 0.251297 O\n0.316362 0.514940 0.099573 O\n0.099573 0.316362 0.514940 O\n",
"nsites": 36,
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],
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"formula_full": "Mn3 Cr1 Te2 P6 O24",
"formula_reduced": "Mn3CrTe2(PO4)6",
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"energy": -277.85676704,
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"spacegroup": 146
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{
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