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{
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"results": [
{
"id": "mp-1214267",
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"structure_string": "Ca2 H32 C8 N28 O8\n1.0\n-0.013642 0.000000 8.349008\n-7.577657 6.683323 2.317787\n-7.577657 -6.683323 2.317787\nCa H C N O\n2 32 8 28 8\ndirect\n0.250000 0.748285 0.251715 Ca\n0.750000 0.251715 0.748285 Ca\n0.127138 0.156071 0.607080 H\n0.872862 0.843929 0.392920 H\n0.372862 0.392920 0.843929 H\n0.627138 0.607080 0.156071 H\n0.470250 0.249854 0.448761 H\n0.529750 0.750146 0.551239 H\n0.029750 0.551239 0.750146 H\n0.970250 0.448761 0.249854 H\n0.309385 0.034856 0.629613 H\n0.690615 0.965144 0.370387 H\n0.190615 0.370387 0.965144 H\n0.809385 0.629613 0.034856 H\n0.491703 0.385227 0.522570 H\n0.508297 0.614773 0.477430 H\n0.008297 0.477430 0.614773 H\n0.991703 0.522570 0.385227 H\n0.092534 0.754283 0.721027 H\n0.907466 0.245717 0.278973 H\n0.407466 0.278973 0.245717 H\n0.592534 0.721027 0.754283 H\n0.318859 0.907792 0.831071 H\n0.681141 0.092208 0.168929 H\n0.181141 0.168929 0.092208 H\n0.818859 0.831071 0.907792 H\n0.129737 0.843543 0.559849 H\n0.870263 0.156457 0.440151 H\n0.370263 0.440151 0.156457 H\n0.629737 0.559849 0.843543 H\n0.643314 0.961707 0.921519 H\n0.356686 0.038293 0.078481 H\n0.856686 0.078481 0.038293 H\n0.143314 0.921519 0.961707 H\n0.058499 0.667134 0.568932 C\n0.941501 0.332866 0.431068 C\n0.441501 0.431068 0.332866 C\n0.558499 0.568932 0.667134 C\n0.109917 0.042007 0.788910 C\n0.890083 0.957993 0.211090 C\n0.390083 0.211090 0.957993 C\n0.609917 0.788910 0.042007 C\n0.194009 0.940183 0.862780 N\n0.805991 0.059818 0.137220 N\n0.305991 0.137220 0.059818 N\n0.694009 0.862780 0.940183 N\n0.188740 0.079720 0.664114 N\n0.811260 0.920280 0.335886 N\n0.311260 0.335886 0.920280 N\n0.688740 0.664114 0.079720 N\n0.466226 0.349328 0.444972 N\n0.533774 0.650672 0.555028 N\n0.033774 0.555028 0.650672 N\n0.966226 0.444972 0.349328 N\n0.367940 0.997398 0.366705 N\n0.632060 0.002602 0.633295 N\n0.132060 0.633295 0.002602 N\n0.867940 0.366705 0.997398 N\n0.553399 0.917956 0.645180 N\n0.446601 0.082044 0.354820 N\n0.946601 0.354820 0.082044 N\n0.053399 0.645180 0.917956 N\n0.289901 0.911883 0.380533 N\n0.710099 0.088117 0.619467 N\n0.210099 0.619467 0.088117 N\n0.789901 0.380533 0.911883 N\n0.079231 0.770242 0.623651 N\n0.920769 0.229758 0.376349 N\n0.420769 0.376349 0.229758 N\n0.579231 0.623651 0.770242 N\n0.039746 0.902839 0.164825 O\n0.960254 0.097161 0.835175 O\n0.460254 0.835175 0.097161 O\n0.539746 0.164825 0.902839 O\n0.058991 0.677070 0.443776 O\n0.941009 0.322930 0.556224 O\n0.441009 0.556224 0.322930 O\n0.558991 0.443776 0.677070 O\n",
"nsites": 78,
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"elements": [
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"C",
"N",
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],
"chemical_system": "C-Ca-H-N-O",
"density": 1.431561077054723,
"density_atomic": 0.09228251952934308,
"volume": 845.2304986666336,
"volume_molar": 6.525765432840334,
"formula_full": "Ca2 H32 C8 N28 O8",
"formula_reduced": "CaH16C4(N7O2)2",
"formula_anonymous": "AB4C4D14E16",
"energy": -512.15334163,
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"updated_at": "2021-11-28T01:37:17.357000Z",
"spacegroup": 15
},
{
"id": "mp-796339",
"created_at": "2022-09-04T14:45:58.625690Z",
"structure_string": "W4 O20\n1.0\n4.001765 0.000000 0.000000\n0.000000 8.181198 0.000000\n0.000000 3.609989 11.942938\nW O\n4 20\ndirect\n0.436503 0.106258 0.062621 W\n0.936503 0.893742 0.937379 W\n0.584044 0.386037 0.445285 W\n0.084044 0.613963 0.554715 W\n0.446943 0.981184 0.201426 O\n0.946943 0.018816 0.798574 O\n0.517915 0.498773 0.304337 O\n0.017915 0.501227 0.695663 O\n0.939855 0.061000 0.031779 O\n0.439855 0.939000 0.968221 O\n0.065994 0.432548 0.472562 O\n0.565994 0.567452 0.527438 O\n0.457448 0.312844 0.920903 O\n0.957448 0.687156 0.079097 O\n0.514260 0.186470 0.571921 O\n0.014260 0.813530 0.428079 O\n0.597610 0.321902 0.104401 O\n0.097610 0.678098 0.895599 O\n0.429050 0.164289 0.398891 O\n0.929050 0.835711 0.601109 O\n0.260246 0.319788 0.101838 O\n0.760246 0.680212 0.898162 O\n0.750132 0.182513 0.378824 O\n0.250132 0.817487 0.621176 O\n",
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"formula_full": "W4 O20",
"formula_reduced": "WO5",
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"energy": -166.74578549,
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"spacegroup": 4
},
{
"id": "mp-686042",
"created_at": "2022-09-04T14:45:58.631061Z",
"structure_string": "Zn12 B6 O21\n1.0\n4.153952 7.172234 0.000000\n-4.153952 7.172234 0.000000\n0.000000 4.617408 8.859760\nZn B O\n12 6 21\ndirect\n0.429179 0.359642 0.661963 Zn\n0.849660 0.310577 0.641055 Zn\n0.811708 0.927909 0.664613 Zn\n0.302051 0.437029 0.196409 Zn\n0.307606 0.856348 0.162549 Zn\n0.072091 0.188292 0.335387 Zn\n0.929958 0.781989 0.171405 Zn\n0.689423 0.150340 0.358945 Zn\n0.640358 0.570821 0.338037 Zn\n0.218011 0.070042 0.828595 Zn\n0.143652 0.692394 0.837451 Zn\n0.562971 0.697949 0.803591 Zn\n0.252509 0.269935 0.999328 B\n0.833245 0.166755 0.000000 B\n0.730065 0.747491 0.000672 B\n0.270814 0.250104 0.500770 B\n0.229901 0.770099 0.500000 B\n0.749896 0.729186 0.499230 B\n0.810459 0.310630 0.323753 O\n0.689370 0.189541 0.676247 O\n0.275466 0.408500 0.867122 O\n0.902869 0.227359 0.860902 O\n0.242444 0.106236 0.001069 O\n0.712941 0.761304 0.863551 O\n0.238696 0.287059 0.136449 O\n0.772641 0.097131 0.139098 O\n0.893764 0.757556 0.998931 O\n0.411721 0.271230 0.367721 O\n0.591500 0.724534 0.132878 O\n0.104475 0.255800 0.494568 O\n0.202882 0.908046 0.365588 O\n0.772118 0.699808 0.365447 O\n0.300192 0.227882 0.634553 O\n0.744200 0.895525 0.505432 O\n0.396857 0.603143 0.500000 O\n0.091953 0.797118 0.634412 O\n0.728770 0.588279 0.632279 O\n0.298567 0.808985 0.833070 O\n0.191015 0.701433 0.166930 O\n",
"nsites": 39,
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"elements": [
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"B",
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],
"chemical_system": "B-O-Zn",
"density": 3.729739747081594,
"density_atomic": 0.07387486999925229,
"volume": 527.919710727,
"volume_molar": 8.15181232814481,
"formula_full": "Zn12 B6 O21",
"formula_reduced": "Zn4B2O7",
"formula_anonymous": "A2B4C7",
"energy": -242.0481578,
"energy_per_atom": -6.20636302051282,
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"updated_at": "2021-11-28T01:37:13.348000Z",
"spacegroup": 5
},
{
"id": "mp-571448",
"created_at": "2022-09-04T14:45:58.643506Z",
"structure_string": "Cs2 Pu1 Cl6\n1.0\n3.830711 -6.634986 0.000000\n3.830711 6.634986 0.000000\n0.000000 0.000000 6.211542\nCs Pu Cl\n2 1 6\ndirect\n0.666667 0.333333 0.253772 Cs\n0.333333 0.666667 0.746228 Cs\n0.000000 0.000000 0.000000 Pu\n0.837264 0.162736 0.766790 Cl\n0.674527 0.837264 0.233210 Cl\n0.325473 0.162736 0.766790 Cl\n0.162736 0.325473 0.233210 Cl\n0.162736 0.837264 0.233210 Cl\n0.837264 0.674527 0.766790 Cl\n",
"nsites": 9,
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"elements": [
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],
"chemical_system": "Cl-Cs-Pu",
"density": 3.7997541783943793,
"density_atomic": 0.028503204457185027,
"volume": 315.75397122520025,
"volume_molar": 21.12794289163495,
"formula_full": "Cs2 Pu1 Cl6",
"formula_reduced": "Cs2PuCl6",
"formula_anonymous": "AB2C6",
"energy": -48.11973248,
"energy_per_atom": -5.346636942222222,
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"updated_at": "2021-11-28T01:37:12.040000Z",
"spacegroup": 164
},
{
"id": "mp-1281785",
"created_at": "2022-09-04T14:45:58.643015Z",
"structure_string": "Li4 Ni4 O8\n1.0\n0.000005 4.041255 -0.000064\n2.032043 -2.020693 4.170405\n6.145838 2.020701 -4.195834\nLi Ni O\n4 4 8\ndirect\n0.240511 0.609060 0.128177 Li\n0.252749 0.131313 0.625725 Li\n0.497340 0.243850 0.249204 Li\n0.509501 0.765947 0.746801 Li\n0.999856 0.500867 0.500906 Ni\n0.750043 0.874393 0.374237 Ni\n0.996878 0.993956 0.000284 Ni\n0.753191 0.380987 0.874675 Ni\n0.770619 0.642252 0.101120 O\n0.767134 0.166350 0.632064 O\n0.232910 0.848831 0.382966 O\n0.224652 0.337412 0.888285 O\n0.516987 0.526253 0.492129 O\n0.525418 0.037289 0.986623 O\n0.982972 0.208673 0.242807 O\n0.979241 0.732565 0.773996 O\n",
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"density": 4.698044874251306,
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"volume": 138.03507385442555,
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"formula_full": "Li4 Ni4 O8",
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"spacegroup": 12
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{
"id": "mp-1026777",
"created_at": "2022-09-04T14:45:53.603940Z",
"structure_string": "La1 Mg14 W1\n1.0\n6.494698 0.228947 0.000000\n-3.049075 5.281152 0.000000\n0.000000 0.000000 10.405843\nLa Mg W\n1 14 1\ndirect\n0.154386 0.327193 0.125000 La\n0.166408 0.333204 0.625000 Mg\n0.162027 0.831013 0.625000 Mg\n0.654461 0.321968 0.125000 Mg\n0.661981 0.333773 0.625000 Mg\n0.654461 0.832492 0.125000 Mg\n0.661981 0.828207 0.625000 Mg\n0.336173 0.158466 0.375600 Mg\n0.336173 0.158466 0.874400 Mg\n0.336173 0.677708 0.375600 Mg\n0.336173 0.677708 0.874400 Mg\n0.831527 0.165764 0.387421 Mg\n0.831527 0.165764 0.862579 Mg\n0.853752 0.676876 0.358918 Mg\n0.853752 0.676876 0.891082 Mg\n0.169047 0.834523 0.125000 W\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.0231359302194596,
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"volume": 364.17915538956186,
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"formula_full": "La1 Mg14 W1",
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"energy": -37.85440796,
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"spacegroup": 38
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{
"id": "mp-27193",
"created_at": "2022-09-04T14:45:53.616511Z",
"structure_string": "Rb1 I1 O3\n1.0\n3.307209 -3.237699 0.000000\n3.307209 3.237699 0.000000\n0.137559 0.000000 4.626165\nRb I O\n1 1 3\ndirect\n0.491529 0.491529 0.491529 Rb\n0.001356 0.001356 0.001356 I\n0.959867 0.395681 0.959867 O\n0.959867 0.959867 0.395681 O\n0.395681 0.959867 0.959867 O\n",
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],
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"formula_full": "Rb1 I1 O3",
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"updated_at": "2021-11-28T01:37:14.929000Z",
"spacegroup": 160
},
{
"id": "mp-757614",
"created_at": "2022-09-04T14:45:53.620410Z",
"structure_string": "Li4 Fe4 O8\n1.0\n4.076305 0.000005 2.985238\n0.000000 6.144321 0.000009\n-4.087129 0.000004 3.000416\nLi Fe O\n4 4 8\ndirect\n0.250001 0.104860 0.000000 Li\n0.750002 0.104861 0.500000 Li\n0.750001 0.895164 0.000000 Li\n0.250001 0.895162 0.500000 Li\n0.750000 0.646333 0.500006 Fe\n0.250002 0.353652 0.500006 Fe\n0.249990 0.646343 0.999991 Fe\n0.749991 0.353662 0.000000 Fe\n0.500000 0.397638 0.249999 O\n0.000005 0.397636 0.749998 O\n0.500000 0.602351 0.749997 O\n0.000000 0.602349 0.250002 O\n0.500003 0.855759 0.249998 O\n0.000002 0.855760 0.750001 O\n0.500007 0.144233 0.750004 O\n0.999997 0.144237 0.249997 O\n",
"nsites": 16,
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"elements": [
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"density": 4.193926849742287,
"density_atomic": 0.10658425331917984,
"volume": 150.11598338157893,
"volume_molar": 5.650122389060557,
"formula_full": "Li4 Fe4 O8",
"formula_reduced": "LiFeO2",
"formula_anonymous": "ABC2",
"energy": -112.21845231,
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{
"id": "mp-3195",
"created_at": "2022-09-04T14:45:53.635978Z",
"structure_string": "Sr11 Cd6 Sb12\n1.0\n2.415267 16.681345 0.000000\n-2.415267 16.681345 0.000000\n0.000000 4.348906 11.998338\nSr Cd Sb\n11 6 12\ndirect\n0.981021 0.981021 0.681115 Sr\n0.018979 0.018979 0.318885 Sr\n0.886416 0.886416 0.506064 Sr\n0.113584 0.113584 0.493936 Sr\n0.873792 0.873792 0.015535 Sr\n0.126208 0.126208 0.984465 Sr\n0.799419 0.799419 0.343136 Sr\n0.200581 0.200581 0.656864 Sr\n0.721872 0.721872 0.133249 Sr\n0.278128 0.278128 0.866751 Sr\n0.000000 0.000000 0.000000 Sr\n0.452471 0.452471 0.244806 Cd\n0.399630 0.399630 0.745137 Cd\n0.600370 0.600370 0.254863 Cd\n0.547529 0.547529 0.755194 Cd\n0.219065 0.219065 0.333353 Cd\n0.780935 0.780935 0.666647 Cd\n0.546559 0.546559 0.115586 Sb\n0.453441 0.453441 0.884414 Sb\n0.543007 0.543007 0.499649 Sb\n0.456993 0.456993 0.500351 Sb\n0.295152 0.295152 0.134798 Sb\n0.704848 0.704848 0.865202 Sb\n0.309217 0.309217 0.529557 Sb\n0.690783 0.690783 0.470443 Sb\n0.849971 0.849971 0.783595 Sb\n0.090054 0.090054 0.767316 Sb\n0.909946 0.909946 0.232684 Sb\n0.150029 0.150029 0.216405 Sb\n",
"nsites": 29,
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"elements": [
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"Cd",
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],
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"density": 5.323291727877647,
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"formula_full": "Sr11 Cd6 Sb12",
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"formula_anonymous": "A6B11C12",
"energy": -97.17244675,
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