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{
"id": "mp-1095827",
"created_at": "2022-09-04T14:39:07.639224Z",
"structure_string": "Re1 Si2 Tc1\n1.0\n-4.629722 5.188204 7.202564\n4.629722 -5.188204 7.202564\n4.629722 5.188204 -7.202564\nRe Si Tc\n1 2 1\ndirect\n0.000000 0.500000 0.500000 Re\n0.000000 0.249749 0.249749 Si\n0.000000 0.750251 0.750251 Si\n0.000000 0.000000 0.000000 Tc\n",
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{
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"structure_string": "Mn1 Ag1 N1\n1.0\n3.096762 0.000000 0.000000\n-1.548381 2.669152 0.000000\n0.000000 0.000000 4.847275\nMn Ag N\n1 1 1\ndirect\n0.000184 0.000368 0.500000 Mn\n0.666967 0.333933 0.000000 Ag\n0.666249 0.332499 0.500000 N\n",
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},
{
"id": "mp-1236786",
"created_at": "2022-09-04T14:39:07.096147Z",
"structure_string": "Rb3 Li1 Tb1 V2 O8\n1.0\n-2.987017 -5.173665 0.000000\n-2.987017 5.173665 0.000000\n0.000000 0.000000 -9.136743\nRb Li Tb V O\n3 1 1 2 8\ndirect\n0.666667 0.333333 0.280759 Rb\n0.333333 0.666667 0.785575 Rb\n0.000000 0.000000 0.985975 Rb\n0.333333 0.666667 0.495937 Li\n0.000000 0.000000 0.487644 Tb\n0.666667 0.333333 0.717101 V\n0.333333 0.666667 0.248631 V\n0.666667 0.333333 0.904605 O\n0.333333 0.666667 0.059006 O\n0.827221 0.654442 0.653075 O\n0.179049 0.358097 0.350181 O\n0.827221 0.172779 0.653075 O\n0.179049 0.820951 0.350181 O\n0.345558 0.172779 0.653075 O\n0.641903 0.820951 0.350181 O\n",
"nsites": 15,
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],
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"density_atomic": 0.05311703878733877,
"volume": 282.39526039948356,
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"formula_full": "Rb3 Li1 Tb1 V2 O8",
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},
{
"id": "mp-1234328",
"created_at": "2022-09-04T14:39:08.699397Z",
"structure_string": "Mg1 Ti6 H4 O14\n1.0\n8.076465 2.124818 -1.685083\n-7.984915 1.704318 1.684527\n-0.017788 -0.011326 9.629063\nMg Ti H O\n1 6 4 14\ndirect\n0.741503 0.329789 0.020519 Mg\n0.797016 0.241800 0.774811 Ti\n0.261585 0.799717 0.241003 Ti\n0.842828 0.175869 0.490690 Ti\n0.214223 0.866006 0.520844 Ti\n0.879990 0.129146 0.186333 Ti\n0.179154 0.926043 0.799152 Ti\n0.684274 0.673100 0.128856 H\n0.035484 0.926399 0.226070 H\n0.052627 0.044772 0.948545 H\n0.007918 0.098282 0.779973 H\n0.831185 0.190302 0.963780 O\n0.215723 0.869084 0.036589 O\n0.878315 0.133558 0.684526 O\n0.176221 0.909113 0.319480 O\n0.906134 0.080348 0.391516 O\n0.145249 0.976219 0.600985 O\n0.928391 0.928719 0.147262 O\n0.096224 0.074382 0.850710 O\n0.699268 0.395140 0.819001 O\n0.356755 0.649776 0.180732 O\n0.743386 0.322445 0.542781 O\n0.312105 0.721665 0.450977 O\n0.778969 0.270046 0.233175 O\n0.270734 0.783385 0.738353 O\n",
"nsites": 25,
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"elements": [
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],
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"volume": 295.8011029439004,
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"formula_full": "Mg1 Ti6 H4 O14",
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"updated_at": "2021-11-28T01:34:35.283000Z",
"spacegroup": 1
},
{
"id": "mp-568006",
"created_at": "2022-09-04T14:39:06.682020Z",
"structure_string": "Dy1 Fe5\n1.0\n2.503245 -4.335747 0.000000\n2.503245 4.335747 0.000000\n0.000000 0.000000 3.953059\nDy Fe\n1 5\ndirect\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.666667 0.333333 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.333333 0.666667 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n",
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"elements": [
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"density": 8.548117737120513,
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"volume": 85.80855361977846,
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"formula_full": "Dy1 Fe5",
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"formula_anonymous": "AB5",
"energy": -47.23174059,
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"updated_at": "2021-11-28T01:34:25.468000Z",
"spacegroup": 191
},
{
"id": "mp-1219677",
"created_at": "2022-09-04T14:39:07.671612Z",
"structure_string": "Si18 C20 N2 O36\n1.0\n6.647233 8.471366 0.000000\n-6.647233 8.471366 0.000000\n0.000000 3.267368 10.220427\nSi C N O\n18 20 2 36\ndirect\n0.739412 0.500360 0.260306 Si\n0.259526 0.739973 0.499992 Si\n0.499663 0.260061 0.739869 Si\n0.500360 0.739412 0.260306 Si\n0.260061 0.499663 0.739869 Si\n0.739973 0.259526 0.499992 Si\n0.930162 0.698032 0.164516 Si\n0.163619 0.931012 0.698141 Si\n0.697964 0.164592 0.930852 Si\n0.698032 0.930162 0.164516 Si\n0.164592 0.697964 0.930852 Si\n0.931012 0.163619 0.698141 Si\n0.069788 0.301295 0.836510 Si\n0.835646 0.068810 0.302178 Si\n0.302259 0.835024 0.069553 Si\n0.301295 0.069788 0.836510 Si\n0.835024 0.302259 0.069553 Si\n0.068810 0.835646 0.302178 Si\n0.761242 0.761242 0.797282 C\n0.240594 0.240594 0.200298 C\n0.847597 0.743065 0.671882 C\n0.743065 0.847597 0.671882 C\n0.686259 0.686259 0.885097 C\n0.149174 0.261883 0.325816 C\n0.261883 0.149174 0.325816 C\n0.317197 0.317197 0.113434 C\n0.853522 0.614467 0.630893 C\n0.614467 0.853522 0.630893 C\n0.634074 0.634074 0.799850 C\n0.178180 0.366895 0.365963 C\n0.366895 0.178180 0.365963 C\n0.365108 0.365108 0.193151 C\n0.712650 0.591145 0.679714 C\n0.627920 0.627920 0.583500 C\n0.591145 0.712650 0.679714 C\n0.275401 0.434398 0.301700 C\n0.322698 0.322698 0.412267 C\n0.434398 0.275401 0.301700 C\n0.943487 0.543915 0.568524 N\n0.543915 0.943487 0.568524 N\n0.039823 0.657419 0.039850 O\n0.038421 0.038421 0.657083 O\n0.657419 0.039823 0.039850 O\n0.959883 0.342671 0.960469 O\n0.960387 0.960387 0.342437 O\n0.342671 0.959883 0.960469 O\n0.738135 0.396120 0.396754 O\n0.396120 0.738135 0.396754 O\n0.398070 0.398070 0.737317 O\n0.262311 0.601651 0.601719 O\n0.601651 0.262311 0.601719 O\n0.601559 0.601559 0.261255 O\n0.998869 0.732787 0.268148 O\n0.265123 0.001603 0.733408 O\n0.731284 0.269060 0.999606 O\n0.732787 0.998869 0.268148 O\n0.269060 0.731284 0.999606 O\n0.001603 0.265123 0.733408 O\n0.859332 0.576147 0.237816 O\n0.238483 0.858284 0.577716 O\n0.577003 0.238581 0.858812 O\n0.576147 0.859332 0.237816 O\n0.238581 0.577003 0.858812 O\n0.858284 0.238483 0.577716 O\n0.140626 0.423298 0.763526 O\n0.762737 0.138823 0.425035 O\n0.423882 0.761793 0.140315 O\n0.423298 0.140626 0.763526 O\n0.761793 0.423882 0.140315 O\n0.138823 0.762737 0.425035 O\n0.824776 0.824776 0.111515 O\n0.111661 0.825228 0.825822 O\n0.825228 0.111661 0.825822 O\n0.175447 0.175447 0.890296 O\n0.887057 0.174663 0.174638 O\n0.174663 0.887057 0.174638 O\n",
"nsites": 76,
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],
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"density_atomic": 0.06602679373867418,
"volume": 1151.0478655195425,
"volume_molar": 9.120752983758205,
"formula_full": "Si18 C20 N2 O36",
"formula_reduced": "Si9C10NO18",
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"energy": -610.2455233799999,
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"spacegroup": 8
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{
"id": "mp-728941",
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"structure_string": "Zn1 Pb1 I6 O24\n1.0\n7.076081 0.000000 0.000000\n-0.341466 7.113287 0.000000\n-3.506338 -1.201213 10.224530\nZn Pb I O\n1 1 6 24\ndirect\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Pb\n0.365293 0.938811 0.329480 I\n0.634707 0.061189 0.670520 I\n0.167724 0.458864 0.199004 I\n0.832276 0.541136 0.800996 I\n0.493635 0.261129 0.003093 I\n0.506365 0.738871 0.996907 I\n0.712208 0.966513 0.530200 O\n0.287792 0.033487 0.469800 O\n0.634915 0.309373 0.636527 O\n0.365085 0.690627 0.363473 O\n0.890686 0.086370 0.794968 O\n0.109314 0.913630 0.205032 O\n0.967216 0.285159 0.066869 O\n0.032784 0.714841 0.933131 O\n0.364286 0.298798 0.242956 O\n0.635714 0.701202 0.757044 O\n0.035227 0.429105 0.318869 O\n0.964773 0.570895 0.681131 O\n0.693796 0.952163 0.018377 O\n0.306204 0.047837 0.981623 O\n0.695833 0.563070 0.022039 O\n0.304167 0.436930 0.977961 O\n0.492840 0.769273 0.160807 O\n0.507160 0.230727 0.839193 O\n0.861837 0.205202 0.402070 O\n0.138163 0.794798 0.597930 O\n0.919297 0.707384 0.403003 O\n0.080703 0.292616 0.596997 O\n0.779885 0.489398 0.473264 O\n0.220115 0.510602 0.526736 O\n",
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"volume": 514.6434866831811,
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"formula_full": "Zn1 Pb1 I6 O24",
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"updated_at": "2021-11-28T01:34:30.960000Z",
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},
{
"id": "mp-1222081",
"created_at": "2022-09-04T14:39:07.677245Z",
"structure_string": "Mn4 In4 Cu4\n1.0\n2.565842 -4.589276 0.000000\n2.565842 4.589276 0.000000\n0.000000 0.000000 7.895659\nMn In Cu\n4 4 4\ndirect\n0.829565 0.170435 0.000000 Mn\n0.170661 0.336449 0.500000 Mn\n0.663551 0.829339 0.500000 Mn\n0.169229 0.830771 0.500000 Mn\n0.334352 0.665648 0.183734 In\n0.667546 0.332454 0.308881 In\n0.667546 0.332454 0.691119 In\n0.334352 0.665648 0.816266 In\n0.996955 0.003045 0.245945 Cu\n0.996955 0.003045 0.754055 Cu\n0.831053 0.662634 0.000000 Cu\n0.337366 0.168947 0.000000 Cu\n",
"nsites": 12,
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],
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"formula_full": "Mn4 In4 Cu4",
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{
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"structure_string": "Nb2 Tc1 Mo1\n1.0\n-4.597789 5.656057 8.126722\n4.597789 -5.656057 8.126722\n4.597789 5.656057 -8.126722\nNb Tc Mo\n2 1 1\ndirect\n0.000000 0.251234 0.251234 Nb\n0.000000 0.748766 0.748766 Nb\n0.000000 0.500000 0.500000 Tc\n0.000000 0.000000 0.000000 Mo\n",
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{
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"structure_string": "Ce2 Pt2\n1.0\n1.927707 -5.548803 0.000000\n1.927707 5.548803 0.000000\n0.000000 0.000000 4.428339\nCe Pt\n2 2\ndirect\n0.863613 0.136387 0.250000 Ce\n0.136387 0.863613 0.750000 Ce\n0.594710 0.405290 0.250000 Pt\n0.405290 0.594710 0.750000 Pt\n",
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{
"id": "mp-780886",
"created_at": "2022-09-04T14:39:06.597512Z",
"structure_string": "Mn3 Cr3 Co2 O16\n1.0\n5.815800 0.000127 -0.028161\n-2.907785 5.036556 -0.000013\n-0.044784 -0.025933 8.698247\nMn Cr Co O\n3 3 2 16\ndirect\n0.658794 0.829410 0.211334 Mn\n0.828078 0.661892 0.712558 Mn\n0.828075 0.166231 0.712547 Mn\n0.162564 0.832876 0.200479 Cr\n0.162617 0.329681 0.200471 Cr\n0.324252 0.162144 0.701114 Cr\n0.338100 0.669054 0.483109 Co\n0.667595 0.333806 0.982468 Co\n0.173015 0.832265 0.606152 O\n0.059624 0.529804 0.339794 O\n0.339896 0.669937 0.092892 O\n0.994769 0.997388 0.314065 O\n0.992105 0.996089 0.818706 O\n0.173012 0.340766 0.606146 O\n0.476269 0.952533 0.342304 O\n0.476291 0.523759 0.342301 O\n0.348429 0.174197 0.106518 O\n0.659569 0.829802 0.602171 O\n0.523166 0.473839 0.844083 O\n0.523165 0.049373 0.844071 O\n0.671786 0.335920 0.599721 O\n0.832035 0.656737 0.103465 O\n0.954744 0.477383 0.845788 O\n0.832047 0.175315 0.103464 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Co",
"O"
],
"chemical_system": "Co-Cr-Mn-O",
"density": 4.527464083617426,
"density_atomic": 0.09419879569920896,
"volume": 254.78032730519868,
"volume_molar": 6.393012474628242,
"formula_full": "Mn3 Cr3 Co2 O16",
"formula_reduced": "Mn3Cr3(CoO8)2",
"formula_anonymous": "A2B3C3D16",
"energy": -188.60803932,
"energy_per_atom": -7.858668304999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.33903932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9252669,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.669000Z",
"spacegroup": 8
},
{
"id": "mp-1180113",
"created_at": "2022-09-04T14:39:09.142345Z",
"structure_string": "Na1 V1 Cu3 Se4\n1.0\n5.877048 0.000000 0.000000\n0.000000 5.877048 0.000000\n0.000000 0.000000 5.877048\nNa V Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.231256 0.231256 0.231256 Se\n0.768744 0.768744 0.231256 Se\n0.231256 0.768744 0.768744 Se\n0.768744 0.231256 0.768744 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Na",
"V",
"Cu",
"Se"
],
"chemical_system": "Cu-Na-Se-V",
"density": 4.747945484334672,
"density_atomic": 0.04433684607680072,
"volume": 202.99143480819794,
"volume_molar": 13.58269992765924,
"formula_full": "Na1 V1 Cu3 Se4",
"formula_reduced": "NaVCu3Se4",
"formula_anonymous": "ABC3D4",
"energy": -43.01238142,
"energy_per_atom": -4.779153491111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.12438141999999,
"band_gap": 0.2984,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9996011,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.908000Z",
"spacegroup": 215
}
]
}