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{
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"results": [
{
"id": "mp-720670",
"created_at": "2022-09-04T14:43:01.460313Z",
"structure_string": "Na10 Zn7 Sn7 H24 S26 O12\n1.0\n11.063218 -6.382819 0.000000\n11.063218 6.382819 0.000000\n7.380711 0.000000 10.424024\nNa Zn Sn H S O\n10 7 7 24 26 12\ndirect\n0.749779 0.749779 0.749779 Na\n0.644266 0.644266 0.644266 Na\n0.650386 0.648769 0.060338 Na\n0.648769 0.060338 0.650386 Na\n0.060338 0.650386 0.648769 Na\n0.567910 0.141853 0.142727 Na\n0.141853 0.142727 0.567910 Na\n0.249732 0.249732 0.249732 Na\n0.142727 0.567910 0.141853 Na\n0.145209 0.145209 0.145209 Na\n0.924453 0.924453 0.924453 Zn\n0.923482 0.924023 0.224549 Zn\n0.924023 0.224549 0.923482 Zn\n0.224549 0.923482 0.924023 Zn\n0.740416 0.419124 0.421907 Zn\n0.421907 0.740416 0.419124 Zn\n0.419124 0.421907 0.740416 Zn\n0.749908 0.751157 0.249214 Sn\n0.751157 0.249214 0.749908 Sn\n0.249214 0.749908 0.751157 Sn\n0.762113 0.248668 0.239895 Sn\n0.426612 0.426612 0.426612 Sn\n0.239895 0.762113 0.248668 Sn\n0.248668 0.239895 0.762113 Sn\n0.923745 0.902613 0.647954 H\n0.902613 0.647954 0.923745 H\n0.923810 0.526745 0.902252 H\n0.902252 0.923810 0.526745 H\n0.647954 0.923745 0.902613 H\n0.922926 0.647458 0.526503 H\n0.899756 0.526113 0.647960 H\n0.526745 0.902252 0.923810 H\n0.647458 0.526503 0.922926 H\n0.647960 0.899756 0.526113 H\n0.526503 0.922926 0.647458 H\n0.526113 0.647960 0.899756 H\n0.421929 0.145898 0.403873 H\n0.403873 0.421929 0.145898 H\n0.423410 0.402005 0.025417 H\n0.402005 0.025417 0.423410 H\n0.145898 0.403873 0.421929 H\n0.424151 0.025866 0.147401 H\n0.404021 0.147242 0.026445 H\n0.025417 0.423410 0.402005 H\n0.147401 0.424151 0.025866 H\n0.147242 0.026445 0.404021 H\n0.025866 0.147401 0.424151 H\n0.026445 0.404021 0.147242 H\n0.999919 0.999919 0.999919 S\n0.923325 0.307380 0.714240 S\n0.714240 0.923325 0.307380 S\n0.923298 0.714799 0.056075 S\n0.804278 0.557335 0.425052 S\n0.714799 0.056075 0.923298 S\n0.805123 0.212074 0.556766 S\n0.557335 0.425052 0.804278 S\n0.307380 0.714240 0.923325 S\n0.800568 0.428090 0.213697 S\n0.425052 0.804278 0.557335 S\n0.924313 0.052353 0.307956 S\n0.556766 0.805123 0.212074 S\n0.503831 0.503831 0.503831 S\n0.428090 0.213697 0.800568 S\n0.713604 0.305121 0.055660 S\n0.212074 0.556766 0.805123 S\n0.560440 0.210864 0.421432 S\n0.056075 0.923298 0.714799 S\n0.213697 0.800568 0.428090 S\n0.421432 0.560440 0.210864 S\n0.307956 0.924313 0.052353 S\n0.210864 0.421432 0.560440 S\n0.305121 0.055660 0.713604 S\n0.052353 0.307956 0.924313 S\n0.055660 0.713604 0.305121 S\n0.879194 0.621164 0.879982 O\n0.879982 0.879194 0.621164 O\n0.882173 0.619306 0.621189 O\n0.621164 0.879982 0.879194 O\n0.621189 0.882173 0.619306 O\n0.619306 0.621189 0.882173 O\n0.379521 0.379280 0.119437 O\n0.379280 0.119437 0.379521 O\n0.119437 0.379521 0.379280 O\n0.378844 0.119691 0.120641 O\n0.119691 0.120641 0.378844 O\n0.120641 0.378844 0.119691 O\n",
"nsites": 86,
"nelements": 6,
"elements": [
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"H",
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],
"chemical_system": "H-Na-O-S-Sn-Zn",
"density": 2.8972559489188834,
"density_atomic": 0.0584169735739005,
"volume": 1472.174861835414,
"volume_molar": 10.308888652681878,
"formula_full": "Na10 Zn7 Sn7 H24 S26 O12",
"formula_reduced": "Na10Zn7Sn7H24(S13O6)2",
"formula_anonymous": "A7B7C10D12E24F26",
"energy": -396.21246736,
"energy_per_atom": -4.607121713488372,
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"updated_at": "2021-11-28T01:36:08.135000Z",
"spacegroup": 146
},
{
"id": "mp-1046324",
"created_at": "2022-09-04T14:43:01.511763Z",
"structure_string": "Ca4 Fe4 O8\n1.0\n3.326904 0.000000 0.000000\n0.834890 8.216339 0.000000\n0.097833 0.702746 8.771161\nCa Fe O\n4 4 8\ndirect\n0.185750 0.197720 0.961127 Ca\n0.814250 0.802280 0.038873 Ca\n0.129372 0.399884 0.271526 Ca\n0.870628 0.600116 0.728474 Ca\n0.316624 0.914929 0.731031 Fe\n0.655012 0.239996 0.638668 Fe\n0.344988 0.760004 0.361332 Fe\n0.683376 0.085071 0.268969 Fe\n0.248399 0.965627 0.178308 O\n0.319870 0.750800 0.581442 O\n0.680130 0.249200 0.418558 O\n0.751601 0.034373 0.821692 O\n0.339071 0.705557 0.893116 O\n0.153403 0.340612 0.724630 O\n0.660929 0.294443 0.106884 O\n0.846597 0.659388 0.275370 O\n",
"nsites": 16,
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"elements": [
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"Fe",
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],
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"density": 3.543871360076865,
"density_atomic": 0.06673355807404446,
"volume": 239.75943231210812,
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"formula_full": "Ca4 Fe4 O8",
"formula_reduced": "CaFeO2",
"formula_anonymous": "ABC2",
"energy": -117.61762336,
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"updated_at": "2021-11-28T01:36:05.705000Z",
"spacegroup": 2
},
{
"id": "mp-1224643",
"created_at": "2022-09-04T14:43:01.590288Z",
"structure_string": "Hg4 I12 N4\n1.0\n-0.316880 0.000000 -8.933895\n0.000000 -10.869437 0.000000\n-11.980894 0.000000 -0.335285\nHg I N\n4 12 4\ndirect\n0.475970 0.601417 0.364808 Hg\n0.975970 0.898583 0.864808 Hg\n0.524030 0.398583 0.635192 Hg\n0.024030 0.101417 0.135192 Hg\n0.468674 0.340385 0.157569 I\n0.968674 0.159615 0.657569 I\n0.531326 0.659615 0.842431 I\n0.031326 0.840385 0.342431 I\n0.727833 0.500150 0.460811 I\n0.227833 0.999850 0.960811 I\n0.272167 0.499850 0.539189 I\n0.772167 0.000150 0.039189 I\n0.414385 0.765894 0.210169 I\n0.914385 0.734106 0.710169 I\n0.585615 0.234106 0.789831 I\n0.085615 0.265894 0.289831 I\n0.329553 0.639951 0.914987 N\n0.829553 0.860049 0.414987 N\n0.670447 0.360049 0.085013 N\n0.170447 0.139951 0.585013 N\n",
"nsites": 20,
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"elements": [
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"density": 3.402095706830949,
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"volume": 1162.2667668191662,
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"formula_full": "Hg4 I12 N4",
"formula_reduced": "HgI3N",
"formula_anonymous": "ABC3",
"energy": -47.00800846,
"energy_per_atom": -2.350400423,
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"updated_at": "2021-11-28T01:36:05.803000Z",
"spacegroup": 14
},
{
"id": "mp-1112146",
"created_at": "2022-09-04T14:43:01.752387Z",
"structure_string": "Cs2 Na1 Pr1 Br6\n1.0\n0.000000 5.854102 5.854102\n5.854102 0.000000 5.854102\n5.854102 5.854102 0.000000\nCs Na Pr Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pr\n0.751738 0.248262 0.248262 Br\n0.248262 0.248262 0.751738 Br\n0.248262 0.751738 0.751738 Br\n0.248262 0.751738 0.248262 Br\n0.751738 0.248262 0.751738 Br\n0.751738 0.751738 0.248262 Br\n",
"nsites": 10,
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"elements": [
"Cs",
"Na",
"Pr",
"Br"
],
"chemical_system": "Br-Cs-Na-Pr",
"density": 3.762403286769731,
"density_atomic": 0.024922359068571143,
"volume": 401.24612491482424,
"volume_molar": 24.163606436416146,
"formula_full": "Cs2 Na1 Pr1 Br6",
"formula_reduced": "Cs2NaPrBr6",
"formula_anonymous": "ABC2D6",
"energy": -39.25732739,
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"spacegroup": 225
},
{
"id": "mp-1041507",
"created_at": "2022-09-04T14:43:01.770490Z",
"structure_string": "Mg6 Ni6 As8 O32\n1.0\n5.145135 0.000000 0.000000\n0.000000 8.570131 0.000000\n0.000000 5.726200 14.894171\nMg Ni As O\n6 6 8 32\ndirect\n0.546168 0.310226 0.211262 Mg\n0.046168 0.689774 0.288738 Mg\n0.453832 0.689774 0.788738 Mg\n0.953832 0.310226 0.711262 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.489092 0.205765 0.624424 Ni\n0.510908 0.794235 0.375576 Ni\n0.989092 0.794235 0.875576 Ni\n0.010908 0.205765 0.124424 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.990303 0.042644 0.350095 As\n0.488052 0.417259 0.398025 As\n0.988052 0.582741 0.101975 As\n0.011948 0.417259 0.898025 As\n0.009697 0.957356 0.649905 As\n0.511948 0.582741 0.601975 As\n0.509697 0.042644 0.850095 As\n0.490303 0.957356 0.149905 As\n0.411813 0.801992 0.252591 O\n0.924177 0.753722 0.007820 O\n0.409343 0.395645 0.301201 O\n0.383786 0.144539 0.159144 O\n0.590657 0.604355 0.698799 O\n0.088187 0.801992 0.752591 O\n0.909343 0.604355 0.198799 O\n0.713638 0.514691 0.895459 O\n0.675966 0.094794 0.926834 O\n0.588187 0.198008 0.747409 O\n0.116214 0.144539 0.659144 O\n0.286362 0.485309 0.104541 O\n0.275871 0.574902 0.407188 O\n0.324034 0.905206 0.073166 O\n0.678231 0.987350 0.628590 O\n0.178231 0.012650 0.871410 O\n0.775871 0.425098 0.092812 O\n0.090657 0.395645 0.801201 O\n0.175966 0.905206 0.573166 O\n0.213638 0.485309 0.604541 O\n0.821769 0.987350 0.128590 O\n0.321769 0.012650 0.371410 O\n0.075823 0.246278 0.992180 O\n0.424177 0.246278 0.492180 O\n0.724129 0.425098 0.592812 O\n0.911813 0.198008 0.247409 O\n0.616214 0.855461 0.840856 O\n0.824034 0.094794 0.426834 O\n0.575823 0.753722 0.507820 O\n0.786362 0.514691 0.395459 O\n0.224129 0.574902 0.907188 O\n0.883786 0.855461 0.340856 O\n",
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"elements": [
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],
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"density": 4.0690910910386595,
"density_atomic": 0.07917768015080574,
"volume": 656.7507396144749,
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"formula_full": "Mg6 Ni6 As8 O32",
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"formula_anonymous": "A3B3C4D16",
"energy": -339.96438102,
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"spacegroup": 14
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{
"id": "mp-585226",
"created_at": "2022-09-04T14:43:01.779387Z",
"structure_string": "Li6 Fe4 P6 O24\n1.0\n4.418792 7.196083 0.000000\n-4.418792 7.196083 0.000000\n0.000000 4.859603 7.184690\nLi Fe P O\n6 4 6 24\ndirect\n0.235407 0.160281 0.358215 Li\n0.160281 0.235407 0.858215 Li\n0.000000 0.500000 0.500000 Li\n0.839719 0.764593 0.141785 Li\n0.500000 0.000000 0.000000 Li\n0.764593 0.839720 0.641785 Li\n0.637326 0.148040 0.147059 Fe\n0.148040 0.637326 0.647059 Fe\n0.851960 0.362674 0.352941 Fe\n0.362674 0.851960 0.852941 Fe\n0.255342 0.440023 0.031974 P\n0.955198 0.044802 0.750000 P\n0.440023 0.255342 0.531974 P\n0.559977 0.744658 0.468026 P\n0.044802 0.955198 0.250000 P\n0.744658 0.559977 0.968026 P\n0.122193 0.013997 0.800767 O\n0.013997 0.122193 0.300767 O\n0.099412 0.438833 0.226394 O\n0.407898 0.245941 0.069940 O\n0.186580 0.446312 0.892634 O\n0.769724 0.052615 0.919332 O\n0.323076 0.610976 0.956871 O\n0.438833 0.099412 0.726394 O\n0.245941 0.407898 0.569940 O\n0.446312 0.186580 0.392634 O\n0.389024 0.676924 0.543129 O\n0.052615 0.769724 0.419332 O\n0.947385 0.230276 0.580668 O\n0.610976 0.323076 0.456871 O\n0.553688 0.813420 0.607366 O\n0.754059 0.592102 0.430060 O\n0.561167 0.900588 0.273606 O\n0.676924 0.389024 0.043129 O\n0.230276 0.947385 0.080668 O\n0.813420 0.553688 0.107366 O\n0.592102 0.754059 0.930060 O\n0.900588 0.561167 0.773606 O\n0.986003 0.877807 0.699233 O\n0.877807 0.986003 0.199233 O\n",
"nsites": 40,
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"elements": [
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],
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"density_atomic": 0.08754316391381119,
"volume": 456.9174589049714,
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"formula_full": "Li6 Fe4 P6 O24",
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"energy": -295.67199546,
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"updated_at": "2021-11-28T01:35:59.196000Z",
"spacegroup": 15
},
{
"id": "mp-12775",
"created_at": "2022-09-04T14:43:01.903144Z",
"structure_string": "Th2 Ru2\n1.0\n1.944164 -5.800520 0.000000\n1.944164 5.800520 0.000000\n0.000000 0.000000 4.009645\nTh Ru\n2 2\ndirect\n0.137291 0.862709 0.750000 Th\n0.862709 0.137291 0.250000 Th\n0.406613 0.593387 0.750000 Ru\n0.593387 0.406613 0.250000 Ru\n",
"nsites": 4,
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"volume_molar": 13.615282465820536,
"formula_full": "Th2 Ru2",
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"energy": -35.52111507,
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"spacegroup": 63
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{
"id": "mp-556478",
"created_at": "2022-09-04T14:43:01.586500Z",
"structure_string": "Sr4 H8 C8 O16\n1.0\n7.001334 0.000000 0.000000\n0.000000 7.385167 0.000000\n0.000000 0.000000 8.847250\nSr H C O\n4 8 8 16\ndirect\n0.004093 0.241225 0.664628 Sr\n0.995907 0.741225 0.835372 Sr\n0.504093 0.258775 0.335372 Sr\n0.495907 0.758775 0.164628 Sr\n0.471959 0.004171 0.778571 H\n0.709949 0.206465 0.989155 H\n0.528041 0.504171 0.721429 H\n0.028041 0.995829 0.278571 H\n0.971959 0.495829 0.221429 H\n0.790051 0.793535 0.489155 H\n0.290051 0.706465 0.510845 H\n0.209949 0.293535 0.010845 H\n0.386138 0.443090 0.699357 C\n0.886138 0.056910 0.300643 C\n0.230431 0.144572 0.008176 C\n0.269569 0.855428 0.508176 C\n0.769569 0.644572 0.491824 C\n0.113862 0.556910 0.199357 C\n0.613862 0.943090 0.800643 C\n0.730431 0.355428 0.991824 C\n0.154887 0.921878 0.604216 O\n0.743801 0.997497 0.226610 O\n0.845113 0.421878 0.895784 O\n0.256199 0.497497 0.273390 O\n0.125592 0.684599 0.103213 O\n0.361951 0.941490 0.407520 O\n0.374408 0.315401 0.603213 O\n0.625592 0.815401 0.896787 O\n0.861951 0.558510 0.592480 O\n0.874408 0.184599 0.396787 O\n0.756199 0.002503 0.726610 O\n0.138049 0.058510 0.907520 O\n0.345113 0.078122 0.104216 O\n0.654887 0.578122 0.395784 O\n0.638049 0.441490 0.092480 O\n0.243801 0.502503 0.773390 O\n",
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"formula_full": "Sr4 H8 C8 O16",
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