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{
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"results": [
{
"id": "mp-1042060",
"created_at": "2022-09-04T14:40:18.460235Z",
"structure_string": "Mg4 Ni4 P8 O28\n1.0\n2.075641 6.018065 0.828417\n-5.485900 0.067017 7.146269\n5.565799 -0.071484 7.575247\nMg Ni P O\n4 4 8 28\ndirect\n0.657717 0.161409 0.492379 Mg\n0.657766 0.661428 0.992394 Mg\n0.342224 0.838570 0.507615 Mg\n0.342272 0.338594 0.007629 Mg\n0.162559 0.474333 0.728762 Ni\n0.837574 0.025540 0.771179 Ni\n0.162307 0.974564 0.228781 Ni\n0.837694 0.525451 0.271211 Ni\n0.686473 0.955077 0.139991 P\n0.686639 0.455050 0.640017 P\n0.313391 0.044954 0.859984 P\n0.313524 0.544937 0.360003 P\n0.197580 0.190012 0.423907 P\n0.197574 0.690002 0.923863 P\n0.802417 0.810005 0.576121 P\n0.802410 0.309994 0.076090 P\n0.692556 0.396421 0.499864 O\n0.692480 0.896439 0.999829 O\n0.307506 0.603555 0.500182 O\n0.307423 0.103592 0.000139 O\n0.868210 0.914011 0.207924 O\n0.868320 0.413912 0.707952 O\n0.131671 0.086099 0.792057 O\n0.131785 0.585992 0.292079 O\n0.452215 0.908629 0.262034 O\n0.452363 0.408590 0.762071 O\n0.547642 0.091412 0.737934 O\n0.547776 0.591377 0.237970 O\n0.646988 0.912646 0.518676 O\n0.647052 0.412696 0.018632 O\n0.352930 0.087308 0.481373 O\n0.353008 0.587363 0.981326 O\n0.213558 0.201630 0.254013 O\n0.213471 0.701524 0.754033 O\n0.786520 0.798474 0.745970 O\n0.786431 0.298378 0.245991 O\n0.280322 0.356677 0.436092 O\n0.280148 0.856725 0.936021 O\n0.719837 0.643286 0.563990 O\n0.719671 0.143328 0.063912 O\n0.044230 0.859413 0.466718 O\n0.044256 0.359299 0.966774 O\n0.955735 0.140702 0.533236 O\n0.955760 0.640595 0.033289 O\n",
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"elements": [
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"P",
"O"
],
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"density_atomic": 0.08950554429468797,
"volume": 491.5896590174843,
"volume_molar": 6.728232097190214,
"formula_full": "Mg4 Ni4 P8 O28",
"formula_reduced": "MgNiP2O7",
"formula_anonymous": "ABC2D7",
"energy": -325.98446928,
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"updated_at": "2021-11-28T01:35:02.141000Z",
"spacegroup": 2
},
{
"id": "mp-753767",
"created_at": "2022-09-04T14:40:22.582795Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n2.019498 4.128307 -2.624439\n-6.049626 -0.093933 0.052223\n1.990172 3.906430 7.858041\nLi Mn B O\n4 4 4 12\ndirect\n0.903046 0.672010 0.533847 Li\n0.403057 0.672012 0.033847 Li\n0.096946 0.327989 0.466152 Li\n0.596949 0.327996 0.966148 Li\n0.454653 0.765284 0.706391 Mn\n0.545340 0.234728 0.293608 Mn\n0.954658 0.765229 0.206389 Mn\n0.045363 0.234757 0.793620 Mn\n0.940553 0.737014 0.867298 B\n0.440553 0.737020 0.367298 B\n0.059439 0.262980 0.132704 B\n0.559447 0.262980 0.632699 B\n0.668058 0.675664 0.365666 O\n0.168066 0.675659 0.865655 O\n0.331938 0.324331 0.634334 O\n0.831928 0.324339 0.134342 O\n0.878303 0.825834 0.746424 O\n0.378303 0.825834 0.246418 O\n0.121690 0.174162 0.253576 O\n0.621710 0.174170 0.753578 O\n0.269687 0.701863 0.483179 O\n0.769694 0.701865 0.983183 O\n0.730303 0.298137 0.516814 O\n0.230318 0.298143 0.016829 O\n",
"nsites": 24,
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"elements": [
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"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.127580269054498,
"density_atomic": 0.09363660209801081,
"volume": 256.3100268725989,
"volume_molar": 6.431396083442388,
"formula_full": "Li4 Mn4 B4 O12",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
"energy": -190.57420662,
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"updated_at": "2021-11-28T01:34:54.950000Z",
"spacegroup": 2
},
{
"id": "mp-1522343",
"created_at": "2022-09-04T14:39:07.824597Z",
"structure_string": "Na1 Sr1 Sb1 W1 O6\n1.0\n0.000000 -4.194252 -4.194252\n4.194252 0.000000 -4.194252\n4.194252 -4.194252 -0.000000\nNa Sr Sb W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Sb\n0.500000 0.500000 0.500000 W\n0.732402 0.267598 0.267598 O\n0.267598 0.732402 0.732402 O\n0.732402 0.267598 0.732402 O\n0.267598 0.732402 0.267598 O\n0.732402 0.732402 0.267598 O\n0.267598 0.267598 0.732402 O\n",
"nsites": 10,
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"elements": [
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"W",
"O"
],
"chemical_system": "Na-O-Sb-Sr-W",
"density": 5.763686439429554,
"density_atomic": 0.06776515615876678,
"volume": 147.56846389567863,
"volume_molar": 8.886780613167549,
"formula_full": "Na1 Sr1 Sb1 W1 O6",
"formula_reduced": "NaSrSbWO6",
"formula_anonymous": "ABCDE6",
"energy": -72.05149136,
"energy_per_atom": -7.205149136,
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"band_gap": 1.1150000000000002,
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"updated_at": "2021-11-28T01:34:42.894000Z",
"spacegroup": 216
},
{
"id": "mp-1202323",
"created_at": "2022-09-04T14:39:44.992316Z",
"structure_string": "Si16 H144 C52\n1.0\n13.229814 0.000000 0.000000\n0.000000 13.229814 0.000000\n0.000000 0.000000 13.229814\nSi H C\n16 144 52\ndirect\n0.911740 0.911740 0.911740 Si\n0.088260 0.411740 0.588260 Si\n0.411740 0.588260 0.088260 Si\n0.588260 0.088260 0.411740 Si\n0.997910 0.942131 0.131036 Si\n0.868964 0.497910 0.557869 Si\n0.442131 0.368964 0.002090 Si\n0.497910 0.557869 0.868964 Si\n0.368964 0.002090 0.442131 Si\n0.942131 0.131036 0.997910 Si\n0.002090 0.442131 0.368964 Si\n0.131036 0.997910 0.942131 Si\n0.557869 0.868964 0.497910 Si\n0.502090 0.057869 0.631036 Si\n0.631036 0.502090 0.057869 Si\n0.057869 0.631036 0.502090 Si\n0.927543 0.007211 0.747083 H\n0.252917 0.427543 0.492789 H\n0.507211 0.752917 0.072457 H\n0.427543 0.492789 0.252917 H\n0.752917 0.072457 0.507211 H\n0.007211 0.747083 0.927543 H\n0.072457 0.507211 0.752917 H\n0.747083 0.927543 0.007211 H\n0.492789 0.252917 0.427543 H\n0.572457 0.992789 0.247083 H\n0.247083 0.572457 0.992789 H\n0.992789 0.247083 0.572457 H\n0.884804 0.881134 0.729443 H\n0.270557 0.384804 0.618866 H\n0.381134 0.770557 0.115196 H\n0.384804 0.618866 0.270557 H\n0.770557 0.115196 0.381134 H\n0.881134 0.729443 0.884804 H\n0.115196 0.381134 0.770557 H\n0.729443 0.884804 0.881134 H\n0.618866 0.270557 0.384804 H\n0.615196 0.118866 0.229443 H\n0.229443 0.615196 0.118866 H\n0.118866 0.229443 0.615196 H\n0.014657 0.905144 0.750784 H\n0.249216 0.514657 0.594856 H\n0.405144 0.749216 0.985343 H\n0.514657 0.594856 0.249216 H\n0.749216 0.985343 0.405144 H\n0.905144 0.750784 0.014657 H\n0.985343 0.405144 0.749216 H\n0.750784 0.014657 0.905144 H\n0.594856 0.249216 0.514657 H\n0.485343 0.094856 0.250784 H\n0.250784 0.485343 0.094856 H\n0.094856 0.250784 0.485343 H\n0.165416 0.848176 0.127361 H\n0.872639 0.665416 0.651824 H\n0.348176 0.372639 0.834584 H\n0.665416 0.651824 0.872639 H\n0.372639 0.834584 0.348176 H\n0.848176 0.127361 0.165416 H\n0.834584 0.348176 0.372639 H\n0.127361 0.165416 0.848176 H\n0.651824 0.872639 0.665416 H\n0.334584 0.151824 0.627361 H\n0.627361 0.334584 0.151824 H\n0.151824 0.627361 0.334584 H\n0.063217 0.764653 0.102346 H\n0.897654 0.563217 0.735347 H\n0.264653 0.397654 0.936783 H\n0.563217 0.735347 0.897654 H\n0.397654 0.936783 0.264653 H\n0.764653 0.102346 0.063217 H\n0.936783 0.264653 0.397654 H\n0.102346 0.063217 0.764653 H\n0.735347 0.897654 0.563217 H\n0.436783 0.235347 0.602346 H\n0.602346 0.436783 0.235347 H\n0.235347 0.602346 0.436783 H\n0.085223 0.809113 0.227091 H\n0.772909 0.585223 0.690887 H\n0.309113 0.272909 0.914777 H\n0.585223 0.690887 0.772909 H\n0.272909 0.914777 0.309113 H\n0.809113 0.227091 0.085223 H\n0.914777 0.309113 0.272909 H\n0.227091 0.085223 0.809113 H\n0.690887 0.772909 0.585223 H\n0.414777 0.190887 0.727091 H\n0.727091 0.414777 0.190887 H\n0.190887 0.727091 0.414777 H\n0.115807 0.068368 0.212553 H\n0.787447 0.615807 0.431632 H\n0.568368 0.287447 0.884193 H\n0.615807 0.431632 0.787447 H\n0.287447 0.884193 0.568368 H\n0.068368 0.212553 0.115807 H\n0.884193 0.568368 0.287447 H\n0.212553 0.115807 0.068368 H\n0.431632 0.787447 0.615807 H\n0.384193 0.931632 0.712553 H\n0.712553 0.384193 0.931632 H\n0.931632 0.712553 0.384193 H\n0.045553 0.997404 0.302334 H\n0.697666 0.545553 0.502596 H\n0.497404 0.197666 0.954447 H\n0.545553 0.502596 0.697666 H\n0.197666 0.954447 0.497404 H\n0.997404 0.302334 0.045553 H\n0.954447 0.497404 0.197666 H\n0.302334 0.045553 0.997404 H\n0.502596 0.697666 0.545553 H\n0.454447 0.002596 0.802334 H\n0.802334 0.454447 0.002596 H\n0.002596 0.802334 0.454447 H\n0.988235 0.100580 0.239479 H\n0.760521 0.488235 0.399420 H\n0.600580 0.260521 0.011765 H\n0.488235 0.399420 0.760521 H\n0.260521 0.011765 0.600580 H\n0.100580 0.239479 0.988235 H\n0.011765 0.600580 0.260521 H\n0.239479 0.988235 0.100580 H\n0.399420 0.760521 0.488235 H\n0.511765 0.899420 0.739479 H\n0.739479 0.511765 0.899420 H\n0.899420 0.739479 0.511765 H\n0.810867 0.951556 0.174223 H\n0.825777 0.310867 0.548444 H\n0.451556 0.325777 0.189133 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H\n0.995841 0.995841 0.995841 C\n0.004159 0.495841 0.504159 C\n0.495841 0.504159 0.004159 C\n0.504159 0.004159 0.495841 C\n0.938095 0.928830 0.771935 C\n0.228065 0.438095 0.571170 C\n0.428830 0.728065 0.061905 C\n0.438095 0.571170 0.228065 C\n0.728065 0.061905 0.428830 C\n0.928830 0.771935 0.938095 C\n0.061905 0.428830 0.728065 C\n0.771935 0.938095 0.928830 C\n0.571170 0.228065 0.438095 C\n0.561905 0.071170 0.271935 C\n0.271935 0.561905 0.071170 C\n0.071170 0.271935 0.561905 C\n0.086664 0.830733 0.146693 C\n0.853307 0.586664 0.669267 C\n0.330733 0.353307 0.913336 C\n0.586664 0.669267 0.853307 C\n0.353307 0.913336 0.330733 C\n0.830733 0.146693 0.086664 C\n0.913336 0.330733 0.353307 C\n0.146693 0.086664 0.830733 C\n0.669267 0.853307 0.586664 C\n0.413336 0.169267 0.646693 C\n0.646693 0.413336 0.169267 C\n0.169267 0.646693 0.413336 C\n0.040865 0.037294 0.229310 C\n0.770690 0.540865 0.462706 C\n0.537294 0.270690 0.959135 C\n0.540865 0.462706 0.770690 C\n0.270690 0.959135 0.537294 C\n0.037294 0.229310 0.040865 C\n0.959135 0.537294 0.270690 C\n0.229310 0.040865 0.037294 C\n0.462706 0.770690 0.540865 C\n0.459135 0.962706 0.729310 C\n0.729310 0.459135 0.962706 C\n0.962706 0.729310 0.459135 C\n0.870645 0.893919 0.175988 C\n0.824012 0.370645 0.606081 C\n0.393919 0.324012 0.129355 C\n0.370645 0.606081 0.824012 C\n0.324012 0.129355 0.393919 C\n0.893919 0.175988 0.870645 C\n0.129355 0.393919 0.324012 C\n0.175988 0.870645 0.893919 C\n0.606081 0.824012 0.370645 C\n0.629355 0.106081 0.675988 C\n0.675988 0.629355 0.106081 C\n0.106081 0.675988 0.629355 C\n",
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],
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"formula_full": "Si16 H144 C52",
"formula_reduced": "Si4H36C13",
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"energy": -1098.82788768,
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"updated_at": "2021-11-28T01:34:27.348000Z",
"spacegroup": 198
},
{
"id": "mp-4249",
"created_at": "2022-09-04T14:39:16.866038Z",
"structure_string": "Hg2 C4 O8\n1.0\n5.350504 0.000000 0.000000\n0.000000 5.111175 0.000000\n0.000000 2.173630 6.415084\nHg C O\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.127492 0.950796 0.467895 C\n0.627492 0.049204 0.032105 C\n0.372508 0.950796 0.967895 C\n0.872508 0.049204 0.532105 C\n0.761897 0.887917 0.166067 O\n0.261897 0.112083 0.333933 O\n0.238103 0.112083 0.833933 O\n0.738103 0.887917 0.666067 O\n0.326503 0.692738 0.069059 O\n0.826503 0.307262 0.430941 O\n0.673497 0.307262 0.930941 O\n0.173497 0.692738 0.569059 O\n",
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],
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},
{
"id": "mp-753157",
"created_at": "2022-09-04T14:39:33.523865Z",
"structure_string": "Ti2 Fe4 O10\n1.0\n1.899282 -4.981200 0.000000\n1.899282 4.981200 0.000000\n0.000000 0.000000 10.066440\nTi Fe O\n2 4 10\ndirect\n0.131741 0.868259 0.060861 Ti\n0.868259 0.131741 0.560861 Ti\n0.139727 0.860273 0.433951 Fe\n0.191686 0.808314 0.750883 Fe\n0.808314 0.191686 0.250883 Fe\n0.860273 0.139727 0.933951 Fe\n0.044438 0.955562 0.616779 O\n0.050909 0.949091 0.887360 O\n0.685861 0.314139 0.073461 O\n0.695553 0.304447 0.430534 O\n0.235419 0.764581 0.246170 O\n0.764581 0.235419 0.746170 O\n0.304447 0.695553 0.930534 O\n0.314139 0.685861 0.573461 O\n0.949091 0.050909 0.387360 O\n0.955562 0.044438 0.116779 O\n",
"nsites": 16,
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],
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"density": 4.176891397050941,
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"volume": 190.4712082488674,
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"formula_full": "Ti2 Fe4 O10",
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