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"results": [
{
"id": "mp-1228712",
"created_at": "2022-09-04T14:40:53.676805Z",
"structure_string": "Ba2 Fe1 P4 H1 O14\n1.0\n4.893255 0.056543 -0.698897\n-2.247615 6.930821 -2.511485\n-0.099319 -0.096635 8.975549\nBa Fe P H O\n2 1 4 1 14\ndirect\n0.382585 0.050203 0.766958 Ba\n0.607887 0.989253 0.244116 Ba\n0.493431 0.505261 0.499936 Fe\n0.916040 0.691606 0.867921 P\n0.104981 0.312450 0.129273 P\n0.963649 0.325363 0.642751 P\n0.032792 0.682439 0.359468 P\n0.737613 0.584235 0.038394 H\n0.860254 0.127266 0.649784 O\n0.117767 0.878383 0.344920 O\n0.936395 0.475068 0.813871 O\n0.053390 0.529466 0.189470 O\n0.728946 0.687705 0.998192 O\n0.300818 0.318301 0.017168 O\n0.208777 0.838199 0.948114 O\n0.807324 0.164112 0.051651 O\n0.749182 0.719807 0.725296 O\n0.237265 0.293489 0.290780 O\n0.760940 0.345524 0.505185 O\n0.246247 0.676759 0.501657 O\n0.277075 0.378470 0.634612 O\n0.722041 0.629239 0.373984 O\n",
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"formula_full": "Ba2 Fe1 P4 H1 O14",
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"energy": -167.220579,
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},
{
"id": "mp-1105061",
"created_at": "2022-09-04T14:40:53.718167Z",
"structure_string": "Yb3 Ga8 Ir3\n1.0\n-2.119770 4.860288 6.298204\n2.119770 -4.860288 6.298204\n2.119770 4.860288 -6.298204\nYb Ga Ir\n3 8 3\ndirect\n0.500000 0.500000 0.000000 Yb\n0.173766 0.173766 0.000000 Yb\n0.826234 0.826234 0.000000 Yb\n0.088991 0.378017 0.710975 Ga\n0.911009 0.621983 0.289025 Ga\n0.667042 0.378017 0.289025 Ga\n0.332958 0.621983 0.710975 Ga\n0.804192 0.168850 0.635341 Ga\n0.195808 0.831150 0.364659 Ga\n0.533509 0.168850 0.364659 Ga\n0.466491 0.831150 0.635341 Ga\n0.000000 0.500000 0.500000 Ir\n0.778261 0.000000 0.778261 Ir\n0.221739 0.000000 0.221739 Ir\n",
"nsites": 14,
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"elements": [
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"Ga",
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],
"chemical_system": "Ga-Ir-Yb",
"density": 10.578894390899967,
"density_atomic": 0.05393871239896227,
"volume": 259.55384133844,
"volume_molar": 11.164784052419947,
"formula_full": "Yb3 Ga8 Ir3",
"formula_reduced": "Yb3Ga8Ir3",
"formula_anonymous": "A3B3C8",
"energy": -63.48755506999999,
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"updated_at": "2021-11-28T01:34:59.773000Z",
"spacegroup": 71
},
{
"id": "mp-1104306",
"created_at": "2022-09-04T14:40:54.290545Z",
"structure_string": "Rb3 Se2 O8\n1.0\n7.852005 -3.091763 0.000000\n7.852005 3.091763 0.000000\n6.634609 0.000000 5.214877\nRb Se O\n3 2 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.796355 0.796355 0.796355 Rb\n0.203645 0.203645 0.203645 Rb\n0.590951 0.590951 0.590951 Se\n0.409049 0.409049 0.409049 Se\n0.283949 0.729353 0.283949 O\n0.283949 0.283949 0.729353 O\n0.729353 0.283949 0.283949 O\n0.716051 0.270647 0.716051 O\n0.716051 0.716051 0.270647 O\n0.270647 0.716051 0.716051 O\n0.664004 0.664004 0.664004 O\n0.335996 0.335996 0.335996 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "O-Rb-Se",
"density": 3.556663426728154,
"density_atomic": 0.051343151680273494,
"volume": 253.1983248896409,
"volume_molar": 11.729199636012531,
"formula_full": "Rb3 Se2 O8",
"formula_reduced": "Rb3(SeO4)2",
"formula_anonymous": "A2B3C8",
"energy": -70.17773926,
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"updated_at": "2021-11-28T01:35:00.009000Z",
"spacegroup": 166
},
{
"id": "mp-769629",
"created_at": "2022-09-04T14:40:42.692172Z",
"structure_string": "Mn2 V3 P6 W1 O24\n1.0\n7.563140 -4.361609 0.000000\n7.563140 4.361609 0.000000\n5.047831 0.000000 7.123490\nMn V P W O\n2 3 6 1 24\ndirect\n0.004781 0.004781 0.004781 Mn\n0.500182 0.500182 0.500182 Mn\n0.356680 0.356680 0.356680 V\n0.144340 0.144340 0.144340 V\n0.643312 0.643312 0.643312 V\n0.043552 0.453840 0.747359 P\n0.453840 0.747359 0.043552 P\n0.747359 0.043552 0.453840 P\n0.254471 0.957049 0.538084 P\n0.538084 0.254471 0.957049 P\n0.957049 0.538084 0.254471 P\n0.856411 0.856411 0.856411 W\n0.496830 0.689815 0.885877 O\n0.689815 0.885877 0.496830 O\n0.885877 0.496830 0.689815 O\n0.059326 0.264776 0.912180 O\n0.002534 0.614316 0.812270 O\n0.235655 0.444972 0.588302 O\n0.264776 0.912180 0.059326 O\n0.444972 0.588302 0.235655 O\n0.190510 0.992907 0.386395 O\n0.588302 0.235655 0.444972 O\n0.085847 0.935500 0.736452 O\n0.386395 0.190510 0.992907 O\n0.614316 0.812270 0.002534 O\n0.912180 0.059326 0.264776 O\n0.411060 0.762691 0.562544 O\n0.812270 0.002534 0.614316 O\n0.562544 0.411060 0.762691 O\n0.736452 0.085847 0.935500 O\n0.762691 0.562544 0.411060 O\n0.992907 0.386395 0.190510 O\n0.935500 0.736452 0.085847 O\n0.115278 0.510972 0.302939 O\n0.302939 0.115278 0.510972 O\n0.510972 0.302939 0.115278 O\n",
"nsites": 36,
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"elements": [
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"V",
"P",
"W",
"O"
],
"chemical_system": "Mn-O-P-V-W",
"density": 3.5911101091043474,
"density_atomic": 0.07660036097112158,
"volume": 469.9716756370383,
"volume_molar": 7.861765510831408,
"formula_full": "Mn2 V3 P6 W1 O24",
"formula_reduced": "Mn2V3P6WO24",
"formula_anonymous": "AB2C3D6E24",
"energy": -302.34624367000004,
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"updated_at": "2021-11-28T01:35:03.987000Z",
"spacegroup": 146
},
{
"id": "mp-1176443",
"created_at": "2022-09-04T14:40:42.692652Z",
"structure_string": "Mn4 Fe4 B4 O16\n1.0\n3.206634 0.000000 0.000000\n0.000000 9.582481 0.000000\n0.000000 0.000000 9.674115\nMn Fe B O\n4 4 4 16\ndirect\n0.250000 0.179924 0.100011 Mn\n0.750000 0.679924 0.399989 Mn\n0.250000 0.320076 0.600011 Mn\n0.750000 0.820076 0.899989 Mn\n0.250000 0.562922 0.116666 Fe\n0.750000 0.062922 0.383334 Fe\n0.250000 0.937078 0.616666 Fe\n0.750000 0.437078 0.883334 Fe\n0.250000 0.867145 0.171552 B\n0.750000 0.367145 0.328448 B\n0.250000 0.632855 0.671552 B\n0.750000 0.132855 0.828448 B\n0.250000 0.387323 0.002089 O\n0.250000 0.873789 0.031663 O\n0.250000 0.992113 0.249393 O\n0.250000 0.738696 0.240113 O\n0.750000 0.238696 0.259887 O\n0.750000 0.492113 0.250607 O\n0.750000 0.373789 0.468337 O\n0.750000 0.887323 0.497911 O\n0.250000 0.112677 0.502089 O\n0.250000 0.626211 0.531663 O\n0.250000 0.507887 0.749393 O\n0.250000 0.761304 0.740113 O\n0.750000 0.261304 0.759887 O\n0.750000 0.007887 0.750607 O\n0.750000 0.126211 0.968337 O\n0.750000 0.612677 0.997911 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Mn-O",
"density": 4.146951005134456,
"density_atomic": 0.09419317276088288,
"volume": 297.2614593955796,
"volume_molar": 6.3933941107257315,
"formula_full": "Mn4 Fe4 B4 O16",
"formula_reduced": "MnFeBO4",
"formula_anonymous": "ABCD4",
"energy": -238.33062699,
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"energy_uncorrected": -211.64262699,
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"updated_at": "2021-11-28T01:35:07.243000Z",
"spacegroup": 62
},
{
"id": "mp-735565",
"created_at": "2022-09-04T14:40:42.703152Z",
"structure_string": "Sr11 La1 Fe6 Mo6 O36\n1.0\n5.636756 0.000000 0.000000\n2.768608 9.390840 0.000000\n2.768356 2.383430 14.634595\nSr La Fe Mo O\n11 1 6 6 36\ndirect\n0.506174 0.865805 0.122008 Sr\n0.166563 0.378930 0.289654 Sr\n0.832954 0.876166 0.458661 Sr\n0.497544 0.373940 0.624452 Sr\n0.170586 0.868304 0.796149 Sr\n0.823318 0.388607 0.958821 Sr\n0.170089 0.626095 0.038919 Sr\n0.830814 0.129363 0.209970 Sr\n0.499120 0.622808 0.372742 Sr\n0.168269 0.125399 0.541531 Sr\n0.505176 0.115997 0.873318 Sr\n0.820153 0.632006 0.719490 La\n0.002220 0.500693 0.500372 Fe\n0.667618 0.747513 0.917987 Fe\n0.665684 0.500951 0.164069 Fe\n0.334295 0.998816 0.334063 Fe\n0.663361 0.998687 0.668010 Fe\n0.332361 0.502652 0.834698 Fe\n0.000687 0.999092 0.999202 Mo\n0.331021 0.251697 0.084250 Mo\n0.998261 0.748778 0.251588 Mo\n0.668487 0.250579 0.416269 Mo\n0.999784 0.252741 0.748349 Mo\n0.333183 0.748410 0.582864 Mo\n0.670383 0.624016 0.042330 O\n0.334050 0.128429 0.204971 O\n0.995432 0.625257 0.376930 O\n0.672927 0.122278 0.541710 O\n0.333106 0.622936 0.707136 O\n0.996310 0.129511 0.871943 O\n0.543813 0.356700 0.120254 O\n0.200387 0.858776 0.286230 O\n0.869632 0.356164 0.452860 O\n0.559460 0.849035 0.620826 O\n0.204452 0.356722 0.783824 O\n0.876604 0.859471 0.952077 O\n0.641678 0.107305 0.036552 O\n0.310679 0.609748 0.204670 O\n0.984292 0.110920 0.368903 O\n0.629452 0.611228 0.536660 O\n0.313763 0.109002 0.701964 O\n0.977529 0.606241 0.863118 O\n0.999553 0.871626 0.127671 O\n0.668535 0.375962 0.292198 O\n0.333486 0.875862 0.458099 O\n0.992428 0.379136 0.624738 O\n0.679187 0.867866 0.787073 O\n0.332970 0.369126 0.961945 O\n0.025353 0.391696 0.131068 O\n0.685564 0.894792 0.297837 O\n0.352383 0.390080 0.464326 O\n0.037014 0.885991 0.629453 O\n0.690510 0.398906 0.793821 O\n0.355664 0.893538 0.962384 O\n0.119068 0.142464 0.048250 O\n0.797268 0.642377 0.217266 O\n0.462282 0.145938 0.380679 O\n0.106803 0.642607 0.552174 O\n0.797623 0.145169 0.712919 O\n0.462635 0.639097 0.877705 O\n",
"nsites": 60,
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"volume_molar": 7.775244185403778,
"formula_full": "Sr11 La1 Fe6 Mo6 O36",
"formula_reduced": "Sr11LaFe6(MoO6)6",
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"energy": -470.94126193,
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"updated_at": "2021-11-28T01:35:05.950000Z",
"spacegroup": 1
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{
"id": "mp-16751",
"created_at": "2022-09-04T14:40:42.735006Z",
"structure_string": "Er2 Cu2 Pb2\n1.0\n2.298167 -3.980543 0.000000\n2.298167 3.980543 0.000000\n0.000000 0.000000 7.320363\nEr Cu Pb\n2 2 2\ndirect\n0.000000 0.000000 0.003309 Er\n0.000000 0.000000 0.503309 Er\n0.666667 0.333333 0.334022 Cu\n0.333333 0.666667 0.834022 Cu\n0.333333 0.666667 0.234669 Pb\n0.666667 0.333333 0.734669 Pb\n",
"nsites": 6,
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],
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"volume": 133.9326669604918,
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"formula_full": "Er2 Cu2 Pb2",
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"formula_anonymous": "ABC",
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"updated_at": "2021-11-28T01:35:05.463000Z",
"spacegroup": 186
},
{
"id": "mp-9379",
"created_at": "2022-09-04T14:40:42.741598Z",
"structure_string": "Sr1 Sn2 As2\n1.0\n9.142218 -2.140252 0.000000\n9.142218 2.140252 0.000000\n8.641171 0.000000 3.673007\nSr Sn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.209881 0.209881 0.209881 Sn\n0.790119 0.790119 0.790119 Sn\n0.593822 0.593822 0.593822 As\n0.406178 0.406178 0.406178 As\n",
"nsites": 5,
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"volume": 143.73688746984888,
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"formula_full": "Sr1 Sn2 As2",
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"energy": -21.78114079,
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{
"id": "mp-1066029",
"created_at": "2022-09-04T14:40:42.742774Z",
"structure_string": "Rb1 Bi1\n1.0\n4.685266 0.000000 0.000000\n0.000000 4.685266 0.000000\n0.000000 0.000000 3.858881\nRb Bi\n1 1\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Bi\n",
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{
"id": "mp-776270",
"created_at": "2022-09-04T14:40:42.743895Z",
"structure_string": "Co4 P4 O16\n1.0\n4.759014 0.000000 0.000000\n0.000000 6.622827 0.000000\n0.000000 0.000000 8.644809\nCo P O\n4 4 16\ndirect\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.463261 0.250000 0.176166 P\n0.963261 0.750000 0.323834 P\n0.036739 0.250000 0.676166 P\n0.536739 0.750000 0.823834 P\n0.768464 0.250000 0.114482 O\n0.311010 0.441995 0.119536 O\n0.311010 0.058005 0.119536 O\n0.936688 0.750000 0.143738 O\n0.436688 0.250000 0.356262 O\n0.811010 0.558005 0.380464 O\n0.811010 0.941995 0.380464 O\n0.268464 0.750000 0.385518 O\n0.731536 0.250000 0.614482 O\n0.188990 0.058005 0.619536 O\n0.188990 0.441995 0.619536 O\n0.563312 0.750000 0.643738 O\n0.063312 0.250000 0.856262 O\n0.688990 0.941995 0.880464 O\n0.688990 0.558005 0.880464 O\n0.231536 0.750000 0.885518 O\n",
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"density": 3.751844002187871,
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"formula_full": "Co4 P4 O16",
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{
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"structure_string": "Li4 Nb2 Cr3 Co3 O16\n1.0\n5.936496 -0.002811 0.000655\n2.965823 5.142586 0.000649\n0.000112 0.000076 9.660646\nLi Nb Cr Co O\n4 2 3 3 16\ndirect\n0.668978 0.669010 0.903264 Li\n0.994440 0.994460 0.992522 Li\n0.994645 0.994674 0.492098 Li\n0.335954 0.335971 0.396324 Li\n0.667807 0.667829 0.492434 Nb\n0.332770 0.332798 0.997541 Nb\n0.171192 0.171217 0.713225 Cr\n0.340109 0.830348 0.216064 Cr\n0.830334 0.340102 0.216080 Cr\n0.171045 0.657826 0.719282 Co\n0.657802 0.171066 0.719281 Co\n0.828791 0.828814 0.215122 Co\n0.519526 0.519541 0.340421 O\n0.670480 0.670505 0.110505 O\n0.994930 0.994957 0.306625 O\n0.995673 0.995703 0.802821 O\n0.163305 0.163318 0.092971 O\n0.831626 0.831636 0.591634 O\n0.342057 0.342072 0.610640 O\n0.481361 0.481386 0.848888 O\n0.333405 0.843847 0.589956 O\n0.843825 0.333426 0.589953 O\n0.526736 0.961930 0.336036 O\n0.961908 0.526759 0.336035 O\n0.038259 0.475938 0.842657 O\n0.475908 0.038289 0.842655 O\n0.160104 0.666751 0.096404 O\n0.666728 0.160126 0.096402 O\n",
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"nelements": 5,
"elements": [
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],
"chemical_system": "Co-Cr-Li-Nb-O",
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"density_atomic": 0.09491209046014815,
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"formula_full": "Li4 Nb2 Cr3 Co3 O16",
"formula_reduced": "Li4Nb2Cr3Co3O16",
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"updated_at": "2021-11-28T01:35:07.101000Z",
"spacegroup": 8
},
{
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"structure_string": "Li2 Ce1 Pr1 Mo4 O16\n1.0\n5.322373 0.000000 0.000000\n0.000000 5.322373 0.000000\n0.000000 0.000000 11.537255\nLi Ce Pr Mo O\n2 1 1 4 16\ndirect\n0.000000 0.500000 0.750054 Li\n0.500000 0.000000 0.249946 Li\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.500000 Pr\n0.500000 0.000000 0.750304 Mo\n0.000000 0.500000 0.249696 Mo\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.500000 Mo\n0.354196 0.242975 0.836604 O\n0.853463 0.742309 0.336155 O\n0.645804 0.757025 0.836604 O\n0.146537 0.257691 0.336155 O\n0.246012 0.149454 0.083649 O\n0.745602 0.648452 0.583890 O\n0.753988 0.850546 0.083649 O\n0.254398 0.351548 0.583890 O\n0.149454 0.753988 0.916351 O\n0.648452 0.254398 0.416110 O\n0.850546 0.246012 0.916351 O\n0.351548 0.745602 0.416110 O\n0.257691 0.853463 0.663845 O\n0.757025 0.354196 0.163396 O\n0.742309 0.146537 0.663845 O\n0.242975 0.645804 0.163396 O\n",
"nsites": 24,
"nelements": 5,
"elements": [
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],
"chemical_system": "Ce-Li-Mo-O-Pr",
"density": 4.7488430105446895,
"density_atomic": 0.07343416068366594,
"volume": 326.8233718008348,
"volume_molar": 8.200734786010175,
"formula_full": "Li2 Ce1 Pr1 Mo4 O16",
"formula_reduced": "Li2CePr(MoO4)4",
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"updated_at": "2021-11-28T01:35:06.114000Z",
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}
]
}